1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

C112H103F2N17O6S — CID 158426980

IUPAC1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCC1CN(C(=O)Cn2nc(-c3ccccc3)cc2-c2ccccc2)CC(C)N1C(=O)OCc1ccccc1.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)CC2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCc2c(F)ccc(F)c2C1.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCc2ncnc(-c3ccccc3)c2CC1
InChIInChI=1S/C31H27N5O.C31H32N4O3.C26H21F2N3O.C24H23N5OS/c37-30(35-18-16-26-27(17-19-35)32-22-33-31(26)25-14-8-3-9-15-25)21-36-29(24-12-6-2-7-13-24)20-28(34-36)23-10-4-1-5-11-23;1-23-19-33(20-24(2)35(23)31(37)38-22-25-12-6-3-7-13-25)30(36)21-34-29(27-16-10-5-11-17-27)18-28(32-34)26-14-8-4-9-15-26;27-22-11-12-23(28)21-16-30(14-13-20(21)22)26(32)17-31-25(19-9-5-2-6-10-19)15-24(29-31)18-7-3-1-4-8-18;25-24-26-19-11-13-28(14-12-22(19)31-24)23(30)16-29-21(18-9-5-2-6-10-18)15-20(27-29)17-7-3-1-4-8-17/h1-15,20,22H,16-19,21H2;3-18,23-24H,19-22H2,1-2H3;1-12,15H,13-14,16-17H2;1-10,15H,11-14,16H2,(H2,25,26)
InChIKeyHBECXEJXVFSJNR-UHFFFAOYSA-N
MW1853.23 g/mol
LogP19.74
Rot. Bonds19

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (PubChem CID 158426980) has the molecular formula C112H103F2N17O6S and a molecular weight of 1853.23 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
PubChem CID158426980
Molecular FormulaC112H103F2N17O6S
Molecular Weight1853.23 g/mol
Exact Mass1851.80
IUPAC Name1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCC1CN(C(=O)Cn2nc(-c3ccccc3)cc2-c2ccccc2)CC(C)N1C(=O)OCc1ccccc1.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)CC2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCc2c(F)ccc(F)c2C1.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCc2ncnc(-c3ccccc3)c2CC1
InChIInChI=1S/C31H27N5O.C31H32N4O3.C26H21F2N3O.C24H23N5OS/c37-30(35-18-16-26-27(17-19-35)32-22-33-31(26)25-14-8-3-9-15-25)21-36-29(24-12-6-2-7-13-24)20-28(34-36)23-10-4-1-5-11-23;1-23-19-33(20-24(2)35(23)31(37)38-22-25-12-6-3-7-13-25)30(36)21-34-29(27-16-10-5-11-17-27)18-28(32-34)26-14-8-4-9-15-26;27-22-11-12-23(28)21-16-30(14-13-20(21)22)26(32)17-31-25(19-9-5-2-6-10-19)15-24(29-31)18-7-3-1-4-8-18;25-24-26-19-11-13-28(14-12-22(19)31-24)23(30)16-29-21(18-9-5-2-6-10-18)15-20(27-29)17-7-3-1-4-8-17/h1-15,20,22H,16-19,21H2;3-18,23-24H,19-22H2,1-2H3;1-12,15H,13-14,16-17H2;1-10,15H,11-14,16H2,(H2,25,26)
InChIKeyHBECXEJXVFSJNR-UHFFFAOYSA-N
XLogP19.74
TPSA246.75 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001853.23
LogP ≤ 519.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-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-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(3,4-dimethylphenyl)-5-ethylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]ethanone;2-[5-ethyl-3-(3-methylphenyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methylpyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 157763811
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-[4-(6-methoxypyrimidin-4-yl)piperidin-1-yl]-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone
CID 158592614
1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;1-(2,7-dimethyl-2,3,4,5,7,8-hexahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(3-phenyl-5,6,8,9-tetrahydropyridazino[3,4-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;methyl 3-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 159086972
2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 159135619
1-[5-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea;2-(3,5-diphenylpyrazol-1-yl)-1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;methyl 3-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 159497134

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-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (CID 158426980) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-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-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is CC1CN(C(=O)Cn2nc(-c3ccccc3)cc2-c2ccccc2)CC(C)N1C(=O)OCc1ccccc1.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccccc3)cc1-c1ccccc1)CC2.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCc2c(F)ccc(F)c2C1.O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)N1CCc2ncnc(-c3ccccc3)c2CC1.
What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The InChIKey is HBECXEJXVFSJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O.C31H32N4O3.C26H21F2N3O.C24H23N5OS/c37-30(35-18-16-26-27(17-19-35)32-22-33-31(26)25-14-8-3-9-15-25)21-36-29(24-12-6-2-7-13-24)20-28(34-36)23-10-4-1-5-11-23;1-23-19-33(20-24(2)35(23)31(37)38-22-25-12-6-3-7-13-25)30(36)21-34-29(27-16-10-5-11-17-27)18-28(32-34)26-14-8-4-9-15-26;27-22-11-12-23(28)21-16-30(14-13-20(21)22)26(32)17-31-25(19-9-5-2-6-10-19)15-24(29-31)18-7-3-1-4-8-18;25-24-26-19-11-13-28(14-12-22(19)31-24)23(30)16-29-21(18-9-5-2-6-10-18)15-20(27-29)17-7-3-1-4-8-17/h1-15,20,22H,16-19,21H2;3-18,23-24H,19-22H2,1-2H3;1-12,15H,13-14,16-17H2;1-10,15H,11-14,16H2,(H2,25,26).
What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone has a molecular weight of 1853.23 g/mol, XLogP of 19.74, 19 rotatable bonds, 1 hydrogen bond donors, and 19 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-(3,5-diphenylpyrazol-1-yl)ethanone;benzyl 4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]-2,6-dimethylpiperazine-1-carboxylate;1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is sourced from PubChem (CID 158426980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).