5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

C28H25ClN4O3S — CID 46338521

IUPAC5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1c2c(C)nn(-c3ccccc3)c2SCC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C28H25ClN4O3S/c1-18-25-26(27(35)30-16-19-8-6-7-11-23(19)36-2)32(21-14-12-20(29)13-15-21)24(34)17-37-28(25)33(31-18)22-9-4-3-5-10-22/h3-15,26H,16-17H2,1-2H3,(H,30,35)
InChIKeyLEBNGWFOLJTYKF-UHFFFAOYSA-N
MW533.05 g/mol
LogP5.34
Rot. Bonds6

About 5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (PubChem CID 46338521) has the molecular formula C28H25ClN4O3S and a molecular weight of 533.05 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
PubChem CID46338521
Molecular FormulaC28H25ClN4O3S
Molecular Weight533.05 g/mol
Exact Mass532.13
IUPAC Name5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1c2c(C)nn(-c3ccccc3)c2SCC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C28H25ClN4O3S/c1-18-25-26(27(35)30-16-19-8-6-7-11-23(19)36-2)32(21-14-12-20(29)13-15-21)24(34)17-37-28(25)33(31-18)22-9-4-3-5-10-22/h3-15,26H,16-17H2,1-2H3,(H,30,35)
InChIKeyLEBNGWFOLJTYKF-UHFFFAOYSA-N
XLogP5.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
CID 92749442
(4R)-N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
CID 92749444
4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 46337987
(5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749171
(5R)-4-(3,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749204
1-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110374015
(5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749169
(5S)-4-(2-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749177
(5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749200
(4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
CID 92873149
4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50790984
N-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 11511945

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (CID 46338521) is 5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is COc1ccccc1CNC(=O)C1c2c(C)nn(-c3ccccc3)c2SCC(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The InChIKey is LEBNGWFOLJTYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3S/c1-18-25-26(27(35)30-16-19-8-6-7-11-23(19)36-2)32(21-14-12-20(29)13-15-21)24(34)17-37-28(25)33(31-18)22-9-4-3-5-10-22/h3-15,26H,16-17H2,1-2H3,(H,30,35).
What are the key properties of 5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide has a molecular weight of 533.05 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is sourced from PubChem (CID 46338521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).