N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide

C22H13ClN2O2S — CID 4674669

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H13ClN2O2S/c23-19-15-5-1-4-8-18(15)28-20(19)21(26)24-14-11-9-13(10-12-14)22-25-16-6-2-3-7-17(16)27-22/h1-12H,(H,24,26)
InChIKeyNIGBQLDFQVEQJH-UHFFFAOYSA-N
MW404.88 g/mol
LogP6.62
Rot. Bonds3

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 4674669) has the molecular formula C22H13ClN2O2S and a molecular weight of 404.88 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID4674669
Molecular FormulaC22H13ClN2O2S
Molecular Weight404.88 g/mol
Exact Mass404.04
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H13ClN2O2S/c23-19-15-5-1-4-8-18(15)28-20(19)21(26)24-14-11-9-13(10-12-14)22-25-16-6-2-3-7-17(16)27-22/h1-12H,(H,24,26)
InChIKeyNIGBQLDFQVEQJH-UHFFFAOYSA-N
XLogP6.62
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.88
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
CID 1347984
3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3669842
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 2274949
3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3898715
3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 2032391
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 40871284
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 18284969
N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-iodofuran-2-carboxamide
CID 15999485
3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 1132508
3-chloro-N-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 17478422

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 4674669) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is NIGBQLDFQVEQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2O2S/c23-19-15-5-1-4-8-18(15)28-20(19)21(26)24-14-11-9-13(10-12-14)22-25-16-6-2-3-7-17(16)27-22/h1-12H,(H,24,26).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 404.88 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4674669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).