N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide

C23H27N3O2 — CID 53089357

IUPACN-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCCN1CCCCCC1)c1ccc2nc(Cc3ccccc3)oc2c1
InChIInChI=1S/C23H27N3O2/c27-23(24-12-15-26-13-6-1-2-7-14-26)19-10-11-20-21(17-19)28-22(25-20)16-18-8-4-3-5-9-18/h3-5,8-11,17H,1-2,6-7,12-16H2,(H,24,27)
InChIKeyLFJLLAPXRPVMPS-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.02
Rot. Bonds6

About N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide

N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide (PubChem CID 53089357) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide
PubChem CID53089357
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC NameN-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCCN1CCCCCC1)c1ccc2nc(Cc3ccccc3)oc2c1
InChIInChI=1S/C23H27N3O2/c27-23(24-12-15-26-13-6-1-2-7-14-26)19-10-11-20-21(17-19)28-22(25-20)16-18-8-4-3-5-9-18/h3-5,8-11,17H,1-2,6-7,12-16H2,(H,24,27)
InChIKeyLFJLLAPXRPVMPS-UHFFFAOYSA-N
XLogP4.02
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089328
2-benzyl-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide
CID 71843452
2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089382
2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide
CID 53089354
2-[(4-methoxyphenyl)methyl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 25478646
2-benzyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazole-6-carboxamide
CID 53089368
2-benzyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzoxazole-5-carboxamide
CID 42122386
2-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089650
2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089385
2-benzyl-N-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089283
N-cyclooctyl-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089402
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 95074858

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide (CID 53089357) is N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide is O=C(NCCN1CCCCCC1)c1ccc2nc(Cc3ccccc3)oc2c1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide?
The InChIKey is LFJLLAPXRPVMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-23(24-12-15-26-13-6-1-2-7-14-26)19-10-11-20-21(17-19)28-22(25-20)16-18-8-4-3-5-9-18/h3-5,8-11,17H,1-2,6-7,12-16H2,(H,24,27).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide?
N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 53089357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).