(4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

C27H32N4O2S — CID 92873149

IUPAC(4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2c3c(C)nn(-c4ccccc4)c3SCC(=O)N2CCC(C)C)cc1
InChIInChI=1S/C27H32N4O2S/c1-18(2)14-15-30-23(32)17-34-27-24(20(4)29-31(27)22-8-6-5-7-9-22)25(30)26(33)28-16-21-12-10-19(3)11-13-21/h5-13,18,25H,14-17H2,1-4H3,(H,28,33)/t25-/m1/s1
InChIKeyPCJFHHBIVUKJEB-RUZDIDTESA-N
MW476.65 g/mol
LogP4.83
Rot. Bonds7

About (4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

(4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (PubChem CID 92873149) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is (4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
PubChem CID92873149
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC Name(4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2c3c(C)nn(-c4ccccc4)c3SCC(=O)N2CCC(C)C)cc1
InChIInChI=1S/C27H32N4O2S/c1-18(2)14-15-30-23(32)17-34-27-24(20(4)29-31(27)22-8-6-5-7-9-22)25(30)26(33)28-16-21-12-10-19(3)11-13-21/h5-13,18,25H,14-17H2,1-4H3,(H,28,33)/t25-/m1/s1
InChIKeyPCJFHHBIVUKJEB-RUZDIDTESA-N
XLogP4.83
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
CID 98220063
(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
(5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749055
(4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
CID 92873185
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
N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide
CID 20947816
N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68775114
(5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749141
(2S)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
CID 39977326
(5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749114
(5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749297

Frequently Asked Questions

What is the IUPAC name of (4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The IUPAC name of (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) is (4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.
What is the SMILES notation for (4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The canonical SMILES for (4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is Cc1ccc(CNC(=O)[C@H]2c3c(C)nn(-c4ccccc4)c3SCC(=O)N2CCC(C)C)cc1.
What is the InChIKey of (4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The InChIKey is PCJFHHBIVUKJEB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-18(2)14-15-30-23(32)17-34-27-24(20(4)29-31(27)22-8-6-5-7-9-22)25(30)26(33)28-16-21-12-10-19(3)11-13-21/h5-13,18,25H,14-17H2,1-4H3,(H,28,33)/t25-/m1/s1.
What are the key properties of (4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
(4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide has a molecular weight of 476.65 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is sourced from PubChem (CID 92873149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).