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

C25H26F3N3O2S — CID 46337964

IUPAC10-methyl-N-(3-methylbutyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCC(C)CCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F3N3O2S/c1-15(2)11-12-29-23(33)22-21-18-9-4-5-10-19(18)30(3)24(21)34-14-20(32)31(22)17-8-6-7-16(13-17)25(26,27)28/h4-10,13,15,22H,11-12,14H2,1-3H3,(H,29,33)
InChIKeyQOFUZFAASQCUAH-UHFFFAOYSA-N
MW489.56 g/mol
LogP5.54
Rot. Bonds5

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

10-methyl-N-(3-methylbutyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 46337964) has the molecular formula C25H26F3N3O2S and a molecular weight of 489.56 g/mol. Its IUPAC name is 10-methyl-N-(3-methylbutyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name10-methyl-N-(3-methylbutyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID46337964
Molecular FormulaC25H26F3N3O2S
Molecular Weight489.56 g/mol
Exact Mass489.17
IUPAC Name10-methyl-N-(3-methylbutyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCC(C)CCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F3N3O2S/c1-15(2)11-12-29-23(33)22-21-18-9-4-5-10-19(18)30(3)24(21)34-14-20(32)31(22)17-8-6-7-16(13-17)25(26,27)28/h4-10,13,15,22H,11-12,14H2,1-3H3,(H,29,33)
InChIKeyQOFUZFAASQCUAH-UHFFFAOYSA-N
XLogP5.54
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-N-(3-methylbutyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of 10-methyl-N-(3-methylbutyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 46337964) is 10-methyl-N-(3-methylbutyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for 10-methyl-N-(3-methylbutyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for 10-methyl-N-(3-methylbutyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CC(C)CCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 10-methyl-N-(3-methylbutyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is QOFUZFAASQCUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2S/c1-15(2)11-12-29-23(33)22-21-18-9-4-5-10-19(18)30(3)24(21)34-14-20(32)31(22)17-8-6-7-16(13-17)25(26,27)28/h4-10,13,15,22H,11-12,14H2,1-3H3,(H,29,33).
What are the key properties of 10-methyl-N-(3-methylbutyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
10-methyl-N-(3-methylbutyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-N-(3-methylbutyl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 46337964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).