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

C23H33N3O2S — CID 92749055

IUPAC(5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1c2c(n(C)c3ccccc23)SCC(=O)N1CCC(C)C
InChIInChI=1S/C23H33N3O2S/c1-15(2)10-12-24-22(28)21-20-17-8-6-7-9-18(17)25(5)23(20)29-14-19(27)26(21)13-11-16(3)4/h6-9,15-16,21H,10-14H2,1-5H3,(H,24,28)/t21-/m0/s1
InChIKeyVZPVEKBWNQUAID-NRFANRHFSA-N
MW415.60 g/mol
LogP4.36
Rot. Bonds7

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

(5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749055) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is (5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749055
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Name(5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1c2c(n(C)c3ccccc23)SCC(=O)N1CCC(C)C
InChIInChI=1S/C23H33N3O2S/c1-15(2)10-12-24-22(28)21-20-17-8-6-7-9-18(17)25(5)23(20)29-14-19(27)26(21)13-11-16(3)4/h6-9,15-16,21H,10-14H2,1-5H3,(H,24,28)/t21-/m0/s1
InChIKeyVZPVEKBWNQUAID-NRFANRHFSA-N
XLogP4.36
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of (5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749055) is (5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for (5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for (5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CC(C)CCNC(=O)[C@@H]1c2c(n(C)c3ccccc23)SCC(=O)N1CCC(C)C.
What is the InChIKey of (5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is VZPVEKBWNQUAID-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-15(2)10-12-24-22(28)21-20-17-8-6-7-9-18(17)25(5)23(20)29-14-19(27)26(21)13-11-16(3)4/h6-9,15-16,21H,10-14H2,1-5H3,(H,24,28)/t21-/m0/s1.
What are the key properties of (5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 415.60 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).