(5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C26H31N3O2S — CID 92749086

IUPAC(5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCCC(C)C)cc1C
InChIInChI=1S/C26H31N3O2S/c1-16(2)12-13-27-25(31)24-23-20-8-6-7-9-21(20)28(5)26(23)32-15-22(30)29(24)19-11-10-17(3)18(4)14-19/h6-11,14,16,24H,12-13,15H2,1-5H3,(H,27,31)/t24-/m1/s1
InChIKeyIGLYGYUWSWXFTM-XMMPIXPASA-N
MW449.62 g/mol
LogP5.14
Rot. Bonds5

About (5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

(5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749086) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is (5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749086
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name(5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCCC(C)C)cc1C
InChIInChI=1S/C26H31N3O2S/c1-16(2)12-13-27-25(31)24-23-20-8-6-7-9-21(20)28(5)26(23)32-15-22(30)29(24)19-11-10-17(3)18(4)14-19/h6-11,14,16,24H,12-13,15H2,1-5H3,(H,27,31)/t24-/m1/s1
InChIKeyIGLYGYUWSWXFTM-XMMPIXPASA-N
XLogP5.14
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of (5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749086) is (5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for (5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for (5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is Cc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCCC(C)C)cc1C.
What is the InChIKey of (5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is IGLYGYUWSWXFTM-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-16(2)12-13-27-25(31)24-23-20-8-6-7-9-21(20)28(5)26(23)32-15-22(30)29(24)19-11-10-17(3)18(4)14-19/h6-11,14,16,24H,12-13,15H2,1-5H3,(H,27,31)/t24-/m1/s1.
What are the key properties of (5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).