N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C31H40N2O2S — CID 44529898

IUPACN-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)N1CCCCCC1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H40N2O2S/c1-21(2)19-25(32-29(34)28-20-23-11-8-9-13-27(23)36-28)30(35)33-18-10-6-7-12-26(33)22-14-16-24(17-15-22)31(3,4)5/h8-9,11,13-17,20-21,25-26H,6-7,10,12,18-19H2,1-5H3,(H,32,34)
InChIKeyRZALLFMXZCJOLE-UHFFFAOYSA-N
MW504.74 g/mol
LogP7.49
Rot. Bonds6

About N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 44529898) has the molecular formula C31H40N2O2S and a molecular weight of 504.74 g/mol. Its IUPAC name is N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID44529898
Molecular FormulaC31H40N2O2S
Molecular Weight504.74 g/mol
Exact Mass504.28
IUPAC NameN-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)N1CCCCCC1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H40N2O2S/c1-21(2)19-25(32-29(34)28-20-23-11-8-9-13-27(23)36-28)30(35)33-18-10-6-7-12-26(33)22-14-16-24(17-15-22)31(3,4)5/h8-9,11,13-17,20-21,25-26H,6-7,10,12,18-19H2,1-5H3,(H,32,34)
InChIKeyRZALLFMXZCJOLE-UHFFFAOYSA-N
XLogP7.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.74
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 44529898) is N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)N1CCCCCC1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is RZALLFMXZCJOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O2S/c1-21(2)19-25(32-29(34)28-20-23-11-8-9-13-27(23)36-28)30(35)33-18-10-6-7-12-26(33)22-14-16-24(17-15-22)31(3,4)5/h8-9,11,13-17,20-21,25-26H,6-7,10,12,18-19H2,1-5H3,(H,32,34).
What are the key properties of N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 504.74 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44529898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).