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

C26H30N4O4S — CID 92749444

IUPAC(4R)-N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCOCCCN1C(=O)CSc2c(c(C)nn2-c2ccccc2)[C@@H]1C(=O)NCc1ccccc1OC
InChIInChI=1S/C26H30N4O4S/c1-18-23-24(25(32)27-16-19-10-7-8-13-21(19)34-3)29(14-9-15-33-2)22(31)17-35-26(23)30(28-18)20-11-5-4-6-12-20/h4-8,10-13,24H,9,14-17H2,1-3H3,(H,27,32)/t24-/m1/s1
InChIKeyRGQZGFXUMIZVGA-XMMPIXPASA-N
MW494.62 g/mol
LogP3.52
Rot. Bonds9

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

(4R)-N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (PubChem CID 92749444) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is (4R)-N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
PubChem CID92749444
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name(4R)-N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCOCCCN1C(=O)CSc2c(c(C)nn2-c2ccccc2)[C@@H]1C(=O)NCc1ccccc1OC
InChIInChI=1S/C26H30N4O4S/c1-18-23-24(25(32)27-16-19-10-7-8-13-21(19)34-3)29(14-9-15-33-2)22(31)17-35-26(23)30(28-18)20-11-5-4-6-12-20/h4-8,10-13,24H,9,14-17H2,1-3H3,(H,27,32)/t24-/m1/s1
InChIKeyRGQZGFXUMIZVGA-XMMPIXPASA-N
XLogP3.52
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
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-[(2-methoxyphenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791036
(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
(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
4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 46337987
(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
(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-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749171
N-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 20942648
(5S)-4-(2-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749177

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The IUPAC name of (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) is (4R)-N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.
What is the SMILES notation for (4R)-N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The canonical SMILES for (4R)-N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is COCCCN1C(=O)CSc2c(c(C)nn2-c2ccccc2)[C@@H]1C(=O)NCc1ccccc1OC.
What is the InChIKey of (4R)-N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The InChIKey is RGQZGFXUMIZVGA-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-18-23-24(25(32)27-16-19-10-7-8-13-21(19)34-3)29(14-9-15-33-2)22(31)17-35-26(23)30(28-18)20-11-5-4-6-12-20/h4-8,10-13,24H,9,14-17H2,1-3H3,(H,27,32)/t24-/m1/s1.
What are the key properties of (4R)-N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
(4R)-N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is sourced from PubChem (CID 92749444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).