2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

C20H16ClN3O2S — CID 56701357

IUPAC2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCCc1cscn1)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C20H16ClN3O2S/c21-15-4-1-13(2-5-15)9-19-24-17-10-14(3-6-18(17)26-19)20(25)22-8-7-16-11-27-12-23-16/h1-6,10-12H,7-9H2,(H,22,25)
InChIKeyYDBHGCZCYAWQAH-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.50
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 56701357) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
PubChem CID56701357
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCCc1cscn1)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C20H16ClN3O2S/c21-15-4-1-13(2-5-15)9-19-24-17-10-14(3-6-18(17)26-19)20(25)22-8-7-16-11-27-12-23-16/h1-6,10-12H,7-9H2,(H,22,25)
InChIKeyYDBHGCZCYAWQAH-UHFFFAOYSA-N
XLogP4.50
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dichloro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 110284874
2-[(4-chlorophenyl)methyl]-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide
CID 25458503
N-[2-(4-chlorophenyl)ethyl]-2-pyridin-4-yl-1,3-benzoxazole-5-carboxamide
CID 134799158
2-cyclopropyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 25454808
4-amino-3-fluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 63831827
2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide
CID 45253100
4-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 103957000
2-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089650
2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide
CID 72859144
2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
CID 71931922
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide
CID 1365609
2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089382

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide (CID 56701357) is 2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide is O=C(NCCc1cscn1)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is YDBHGCZCYAWQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c21-15-4-1-13(2-5-15)9-19-24-17-10-14(3-6-18(17)26-19)20(25)22-8-7-16-11-27-12-23-16/h1-6,10-12H,7-9H2,(H,22,25).
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide?
2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 397.89 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 56701357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).