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

C25H29N3O2S2 — CID 92749064

IUPAC(5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCSc1cccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCCC(C)C)c1
InChIInChI=1S/C25H29N3O2S2/c1-16(2)12-13-26-24(30)23-22-19-10-5-6-11-20(19)27(3)25(22)32-15-21(29)28(23)17-8-7-9-18(14-17)31-4/h5-11,14,16,23H,12-13,15H2,1-4H3,(H,26,30)/t23-/m1/s1
InChIKeyGCPNETPUPRVPOW-HSZRJFAPSA-N
MW467.66 g/mol
LogP5.24
Rot. Bonds6

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

(5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749064) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is (5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749064
Molecular FormulaC25H29N3O2S2
Molecular Weight467.66 g/mol
Exact Mass467.17
IUPAC Name(5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCSc1cccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCCC(C)C)c1
InChIInChI=1S/C25H29N3O2S2/c1-16(2)12-13-26-24(30)23-22-19-10-5-6-11-20(19)27(3)25(22)32-15-21(29)28(23)17-8-7-9-18(14-17)31-4/h5-11,14,16,23H,12-13,15H2,1-4H3,(H,26,30)/t23-/m1/s1
InChIKeyGCPNETPUPRVPOW-HSZRJFAPSA-N
XLogP5.24
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of (5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749064) is (5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for (5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for (5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CSc1cccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCCC(C)C)c1.
What is the InChIKey of (5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is GCPNETPUPRVPOW-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-16(2)12-13-26-24(30)23-22-19-10-5-6-11-20(19)27(3)25(22)32-15-21(29)28(23)17-8-7-9-18(14-17)31-4/h5-11,14,16,23H,12-13,15H2,1-4H3,(H,26,30)/t23-/m1/s1.
What are the key properties of (5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 467.66 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).