1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C102H104F4N16O5S3 — CID 158140110

IUPAC1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CC=C(c2ncc(C)s2)CC1.COc1cccc(C2=CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)c1.Cc1cnc(C2=CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)s1
InChIInChI=1S/C30H28FN3O2.C27H25FN4OS.C23H25FN4OS.C22H26FN5OS/c1-21-17-25(11-12-27(21)31)28-19-29(23-7-4-3-5-8-23)34(32-28)20-30(35)33-15-13-22(14-16-33)24-9-6-10-26(18-24)36-2;1-18-14-22(8-9-23(18)28)24-15-25(20-6-4-3-5-7-20)32(30-24)17-26(33)31-12-10-21(11-13-31)27-29-16-19(2)34-27;1-4-19-12-21(18-5-6-20(24)15(2)11-18)26-28(19)14-22(29)27-9-7-17(8-10-27)23-25-13-16(3)30-23;1-4-16-11-18(15-9-13(2)21(23)14(3)10-15)26-28(16)12-20(29)27-7-5-17-19(6-8-27)30-22(24)25-17/h3-13,17-19H,14-16,20H2,1-2H3;3-10,14-16H,11-13,17H2,1-2H3;5-7,11-13H,4,8-10,14H2,1-3H3;9-11H,4-8,12H2,1-3H3,(H2,24,25)
InChIKeyFTVDUGLECGKURM-UHFFFAOYSA-N
MW1806.25 g/mol
LogP19.91
Rot. Bonds20

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 158140110) has the molecular formula C102H104F4N16O5S3 and a molecular weight of 1806.25 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID158140110
Molecular FormulaC102H104F4N16O5S3
Molecular Weight1806.25 g/mol
Exact Mass1804.75
IUPAC Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CC=C(c2ncc(C)s2)CC1.COc1cccc(C2=CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)c1.Cc1cnc(C2=CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)s1
InChIInChI=1S/C30H28FN3O2.C27H25FN4OS.C23H25FN4OS.C22H26FN5OS/c1-21-17-25(11-12-27(21)31)28-19-29(23-7-4-3-5-8-23)34(32-28)20-30(35)33-15-13-22(14-16-33)24-9-6-10-26(18-24)36-2;1-18-14-22(8-9-23(18)28)24-15-25(20-6-4-3-5-7-20)32(30-24)17-26(33)31-12-10-21(11-13-31)27-29-16-19(2)34-27;1-4-19-12-21(18-5-6-20(24)15(2)11-18)26-28(19)14-22(29)27-9-7-17(8-10-27)23-25-13-16(3)30-23;1-4-16-11-18(15-9-13(2)21(23)14(3)10-15)26-28(16)12-20(29)27-7-5-17-19(6-8-27)30-22(24)25-17/h3-13,17-19H,14-16,20H2,1-2H3;3-10,14-16H,11-13,17H2,1-2H3;5-7,11-13H,4,8-10,14H2,1-3H3;9-11H,4-8,12H2,1-3H3,(H2,24,25)
InChIKeyFTVDUGLECGKURM-UHFFFAOYSA-N
XLogP19.91
TPSA226.44 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001806.25
LogP ≤ 519.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

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

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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-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 158140110) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-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-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is CCc1cc(-c2cc(C)c(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CC=C(c2ncc(C)s2)CC1.COc1cccc(C2=CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)c1.Cc1cnc(C2=CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)cc3-c3ccccc3)CC2)s1.
What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is FTVDUGLECGKURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O2.C27H25FN4OS.C23H25FN4OS.C22H26FN5OS/c1-21-17-25(11-12-27(21)31)28-19-29(23-7-4-3-5-8-23)34(32-28)20-30(35)33-15-13-22(14-16-33)24-9-6-10-26(18-24)36-2;1-18-14-22(8-9-23(18)28)24-15-25(20-6-4-3-5-7-20)32(30-24)17-26(33)31-12-10-21(11-13-31)27-29-16-19(2)34-27;1-4-19-12-21(18-5-6-20(24)15(2)11-18)26-28(19)14-22(29)27-9-7-17(8-10-27)23-25-13-16(3)30-23;1-4-16-11-18(15-9-13(2)21(23)14(3)10-15)26-28(16)12-20(29)27-7-5-17-19(6-8-27)30-22(24)25-17/h3-13,17-19H,14-16,20H2,1-2H3;3-10,14-16H,11-13,17H2,1-2H3;5-7,11-13H,4,8-10,14H2,1-3H3;9-11H,4-8,12H2,1-3H3,(H2,24,25).
What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 1806.25 g/mol, XLogP of 19.91, 20 rotatable bonds, 1 hydrogen bond donors, and 20 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-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 158140110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).