2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide

C21H18N2O2S — CID 53089382

IUPAC2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCCc1cccs1)c1ccc2nc(Cc3ccccc3)oc2c1
InChIInChI=1S/C21H18N2O2S/c24-21(22-11-10-17-7-4-12-26-17)16-8-9-18-19(14-16)25-20(23-18)13-15-5-2-1-3-6-15/h1-9,12,14H,10-11,13H2,(H,22,24)
InChIKeyDZONYYCRNYNTDR-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.45
Rot. Bonds6

About 2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide

2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide (PubChem CID 53089382) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide
PubChem CID53089382
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCCc1cccs1)c1ccc2nc(Cc3ccccc3)oc2c1
InChIInChI=1S/C21H18N2O2S/c24-21(22-11-10-17-7-4-12-26-17)16-8-9-18-19(14-16)25-20(23-18)13-15-5-2-1-3-6-15/h1-9,12,14H,10-11,13H2,(H,22,24)
InChIKeyDZONYYCRNYNTDR-UHFFFAOYSA-N
XLogP4.45
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089650
2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide
CID 53089354
N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide
CID 53089357
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
2-benzyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 53089347
2-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089373
2-benzyl-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide
CID 71843452
N-(2-phenylethyl)-2-pyridin-2-yl-1,3-benzoxazole-6-carboxamide
CID 134798841
2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide
CID 25302746
2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 46354275
2-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089328

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide (CID 53089382) is 2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide is O=C(NCCc1cccs1)c1ccc2nc(Cc3ccccc3)oc2c1.
What is the InChIKey of 2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide?
The InChIKey is DZONYYCRNYNTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c24-21(22-11-10-17-7-4-12-26-17)16-8-9-18-19(14-16)25-20(23-18)13-15-5-2-1-3-6-15/h1-9,12,14H,10-11,13H2,(H,22,24).
What are the key properties of 2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide?
2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide has a molecular weight of 362.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 53089382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).