3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone

C135H141F2N31O9S3 — CID 161308629

IUPAC3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone
SMILESCCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.CCc1cc(-c2cccc(C#N)c2)nn1CC(=O)N1CC=C(c2ncc(C)o2)CC1.CCc1cc(-c2cccc(C#N)c2)nn1CC(=O)N1CCC(c2ncc(C)o2)CC1.CCc1cc(-c2cccc(C#N)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2cccc(C#N)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.Cc1noc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)n1
InChIInChI=1S/C25H25FN6O2.C23H25N5O2.C23H23N5O2.C22H23N5OS.C21H23FN4OS.C21H22N6OS/c1-17-14-20(8-9-21(17)26)22-15-23(19-6-4-3-5-7-19)32(28-22)16-24(33)30-10-12-31(13-11-30)25-27-18(2)29-34-25;2*1-3-20-12-21(19-6-4-5-17(11-19)13-24)26-28(20)15-22(29)27-9-7-18(8-10-27)23-25-14-16(2)30-23;1-3-18-12-20(17-6-4-5-16(11-17)13-23)25-27(18)14-22(28)26-9-7-19-21(8-10-26)29-15(2)24-19;1-5-16-8-17(15-6-12(2)21(22)13(3)7-15)24-26(16)11-20(27)25-9-18-19(10-25)28-14(4)23-18;1-2-16-11-18(15-5-3-4-14(10-15)12-22)25-27(16)13-20(28)26-8-6-17-19(7-9-26)29-21(23)24-17/h3-9,14-15H,10-13,16H2,1-2H3;4-6,11-12,14,18H,3,7-10,15H2,1-2H3;4-7,11-12,14H,3,8-10,15H2,1-2H3;4-6,11-12H,3,7-10,14H2,1-2H3;6-8H,5,9-11H2,1-4H3;3-5,10-11H,2,6-9,13H2,1H3,(H2,23,24)
InChIKeyVIPBJZRNCWNZKE-UHFFFAOYSA-N
MW2476.02 g/mol
LogP21.19
Rot. Bonds27

About 3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone

3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone (PubChem CID 161308629) has the molecular formula C135H141F2N31O9S3 and a molecular weight of 2476.02 g/mol. Its IUPAC name is 3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone
PubChem CID161308629
Molecular FormulaC135H141F2N31O9S3
Molecular Weight2476.02 g/mol
Exact Mass2474.07
IUPAC Name3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone
SMILESCCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.CCc1cc(-c2cccc(C#N)c2)nn1CC(=O)N1CC=C(c2ncc(C)o2)CC1.CCc1cc(-c2cccc(C#N)c2)nn1CC(=O)N1CCC(c2ncc(C)o2)CC1.CCc1cc(-c2cccc(C#N)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2cccc(C#N)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.Cc1noc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)n1
InChIInChI=1S/C25H25FN6O2.C23H25N5O2.C23H23N5O2.C22H23N5OS.C21H23FN4OS.C21H22N6OS/c1-17-14-20(8-9-21(17)26)22-15-23(19-6-4-3-5-7-19)32(28-22)16-24(33)30-10-12-31(13-11-30)25-27-18(2)29-34-25;2*1-3-20-12-21(19-6-4-5-17(11-19)13-24)26-28(20)15-22(29)27-9-7-18(8-10-27)23-25-14-16(2)30-23;1-3-18-12-20(17-6-4-5-16(11-17)13-23)25-27(18)14-22(28)26-9-7-19-21(8-10-26)29-15(2)24-19;1-5-16-8-17(15-6-12(2)21(22)13(3)7-15)24-26(16)11-20(27)25-9-18-19(10-25)28-14(4)23-18;1-2-16-11-18(15-5-3-4-14(10-15)12-22)25-27(16)13-20(28)26-8-6-17-19(7-9-26)29-21(23)24-17/h3-9,14-15H,10-13,16H2,1-2H3;4-6,11-12,14,18H,3,7-10,15H2,1-2H3;4-7,11-12,14H,3,8-10,15H2,1-2H3;4-6,11-12H,3,7-10,14H2,1-2H3;6-8H,5,9-11H2,1-4H3;3-5,10-11H,2,6-9,13H2,1H3,(H2,23,24)
InChIKeyVIPBJZRNCWNZKE-UHFFFAOYSA-N
XLogP21.19
TPSA482.85 Ų
H-Bond Donors1
H-Bond Acceptors37
Rotatable Bonds27
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002476.02
LogP ≤ 521.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1037

Analyze 3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-fluoro-4-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-methylpyrazol-1-yl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]ethanone
CID 157430140
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2,8-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(1,3-oxazol-2-yl)piperidin-1-yl]ethanone
CID 158851100
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methoxypropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 159699839
3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile
CID 161640544
3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-phenylpyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-5-phenylpyrazol-3-yl]benzonitrile;3-[1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-phenylpyrazol-3-yl]benzonitrile
CID 161908680

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone?
The IUPAC name of 3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone (CID 161308629) is 3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone is CCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.CCc1cc(-c2cccc(C#N)c2)nn1CC(=O)N1CC=C(c2ncc(C)o2)CC1.CCc1cc(-c2cccc(C#N)c2)nn1CC(=O)N1CCC(c2ncc(C)o2)CC1.CCc1cc(-c2cccc(C#N)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2cccc(C#N)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.Cc1noc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)n1.
What is the InChIKey of 3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone?
The InChIKey is VIPBJZRNCWNZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2.C23H25N5O2.C23H23N5O2.C22H23N5OS.C21H23FN4OS.C21H22N6OS/c1-17-14-20(8-9-21(17)26)22-15-23(19-6-4-3-5-7-19)32(28-22)16-24(33)30-10-12-31(13-11-30)25-27-18(2)29-34-25;2*1-3-20-12-21(19-6-4-5-17(11-19)13-24)26-28(20)15-22(29)27-9-7-18(8-10-27)23-25-14-16(2)30-23;1-3-18-12-20(17-6-4-5-16(11-17)13-23)25-27(18)14-22(28)26-9-7-19-21(8-10-26)29-15(2)24-19;1-5-16-8-17(15-6-12(2)21(22)13(3)7-15)24-26(16)11-20(27)25-9-18-19(10-25)28-14(4)23-18;1-2-16-11-18(15-5-3-4-14(10-15)12-22)25-27(16)13-20(28)26-8-6-17-19(7-9-26)29-21(23)24-17/h3-9,14-15H,10-13,16H2,1-2H3;4-6,11-12,14,18H,3,7-10,15H2,1-2H3;4-7,11-12,14H,3,8-10,15H2,1-2H3;4-6,11-12H,3,7-10,14H2,1-2H3;6-8H,5,9-11H2,1-4H3;3-5,10-11H,2,6-9,13H2,1H3,(H2,23,24).
What are the key properties of 3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone?
3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone has a molecular weight of 2476.02 g/mol, XLogP of 21.19, 27 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]-5-ethylpyrazol-3-yl]benzonitrile;2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-3-yl]benzonitrile;3-[5-ethyl-1-[2-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-oxoethyl]pyrazol-3-yl]benzonitrile;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 161308629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).