1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

C80H87Cl4N19O5S3 — CID 158026759

IUPAC1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
SMILESCCc1cc(-c2cccc(Cl)c2)nn1CC(=O)N1CCN(c2nnc(C)o2)CC1.CCc1cc(-c2cccc(Cl)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2cccc(Cl)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCc1cc(-c2cccc(Cl)c2)nn1CC(=O)N1Cc2nc(C)sc2C1
InChIInChI=1S/C21H23ClN4OS.C20H23ClN6O2.C20H22ClN5OS.C19H19ClN4OS/c1-3-17-12-19(15-5-4-6-16(22)11-15)24-26(17)13-21(27)25-9-7-18-20(8-10-25)28-14(2)23-18;1-3-17-12-18(15-5-4-6-16(21)11-15)24-27(17)13-19(28)25-7-9-26(10-8-25)20-23-22-14(2)29-20;1-2-15-11-17(13-4-3-5-14(21)10-13)24-26(15)12-19(27)25-8-6-16-18(7-9-25)28-20(22)23-16;1-3-15-8-16(13-5-4-6-14(20)7-13)22-24(15)11-19(25)23-9-17-18(10-23)26-12(2)21-17/h4-6,11-12H,3,7-10,13H2,1-2H3;4-6,11-12H,3,7-10,13H2,1-2H3;3-5,10-11H,2,6-9,12H2,1H3,(H2,22,23);4-8H,3,9-11H2,1-2H3
InChIKeyFGRRJSHKNWRDOX-UHFFFAOYSA-N
MW1632.72 g/mol
LogP14.47
Rot. Bonds17

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 158026759) has the molecular formula C80H87Cl4N19O5S3 and a molecular weight of 1632.72 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
PubChem CID158026759
Molecular FormulaC80H87Cl4N19O5S3
Molecular Weight1632.72 g/mol
Exact Mass1629.51
IUPAC Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
SMILESCCc1cc(-c2cccc(Cl)c2)nn1CC(=O)N1CCN(c2nnc(C)o2)CC1.CCc1cc(-c2cccc(Cl)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2cccc(Cl)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCc1cc(-c2cccc(Cl)c2)nn1CC(=O)N1Cc2nc(C)sc2C1
InChIInChI=1S/C21H23ClN4OS.C20H23ClN6O2.C20H22ClN5OS.C19H19ClN4OS/c1-3-17-12-19(15-5-4-6-16(22)11-15)24-26(17)13-21(27)25-9-7-18-20(8-10-25)28-14(2)23-18;1-3-17-12-18(15-5-4-6-16(21)11-15)24-27(17)13-19(28)25-7-9-26(10-8-25)20-23-22-14(2)29-20;1-2-15-11-17(13-4-3-5-14(21)10-13)24-26(15)12-19(27)25-8-6-16-18(7-9-25)28-20(22)23-16;1-3-15-8-16(13-5-4-6-14(20)7-13)22-24(15)11-19(25)23-9-17-18(10-23)26-12(2)21-17/h4-6,11-12H,3,7-10,13H2,1-2H3;4-6,11-12H,3,7-10,13H2,1-2H3;3-5,10-11H,2,6-9,12H2,1H3,(H2,22,23);4-8H,3,9-11H2,1-2H3
InChIKeyFGRRJSHKNWRDOX-UHFFFAOYSA-N
XLogP14.47
TPSA259.37 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001632.72
LogP ≤ 514.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Analyze 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone with MolForge

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Related Compounds

2-[5-Ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 158115952
1-(2-Amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
CID 158859093
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)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-methyl-1,3,4-oxadiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 161945559

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 158026759) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone.
What is the SMILES notation for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is CCc1cc(-c2cccc(Cl)c2)nn1CC(=O)N1CCN(c2nnc(C)o2)CC1.CCc1cc(-c2cccc(Cl)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2cccc(Cl)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCc1cc(-c2cccc(Cl)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.
What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The InChIKey is FGRRJSHKNWRDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS.C20H23ClN6O2.C20H22ClN5OS.C19H19ClN4OS/c1-3-17-12-19(15-5-4-6-16(22)11-15)24-26(17)13-21(27)25-9-7-18-20(8-10-25)28-14(2)23-18;1-3-17-12-18(15-5-4-6-16(21)11-15)24-27(17)13-19(28)25-7-9-26(10-8-25)20-23-22-14(2)29-20;1-2-15-11-17(13-4-3-5-14(21)10-13)24-26(15)12-19(27)25-8-6-16-18(7-9-25)28-20(22)23-16;1-3-15-8-16(13-5-4-6-14(20)7-13)22-24(15)11-19(25)23-9-17-18(10-23)26-12(2)21-17/h4-6,11-12H,3,7-10,13H2,1-2H3;4-6,11-12H,3,7-10,13H2,1-2H3;3-5,10-11H,2,6-9,12H2,1H3,(H2,22,23);4-8H,3,9-11H2,1-2H3.
What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone has a molecular weight of 1632.72 g/mol, XLogP of 14.47, 17 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(3-chlorophenyl)-5-ethylpyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is sourced from PubChem (CID 158026759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).