3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide

C23H15ClN2O3S — CID 1347984

IUPAC3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4sc5ccccc5c4Cl)ccc3o2)cc1
InChIInChI=1S/C23H15ClN2O3S/c1-28-15-9-6-13(7-10-15)23-26-17-12-14(8-11-18(17)29-23)25-22(27)21-20(24)16-4-2-3-5-19(16)30-21/h2-12H,1H3,(H,25,27)
InChIKeyLWIYUDFUAMACTJ-UHFFFAOYSA-N
MW434.90 g/mol
LogP6.62
Rot. Bonds4

About 3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide (PubChem CID 1347984) has the molecular formula C23H15ClN2O3S and a molecular weight of 434.90 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
PubChem CID1347984
Molecular FormulaC23H15ClN2O3S
Molecular Weight434.90 g/mol
Exact Mass434.05
IUPAC Name3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4sc5ccccc5c4Cl)ccc3o2)cc1
InChIInChI=1S/C23H15ClN2O3S/c1-28-15-9-6-13(7-10-15)23-26-17-12-14(8-11-18(17)29-23)25-22(27)21-20(24)16-4-2-3-5-19(16)30-21/h2-12H,1H3,(H,25,27)
InChIKeyLWIYUDFUAMACTJ-UHFFFAOYSA-N
XLogP6.62
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3669842
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4674669
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 2274949
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3884121
3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1338100
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1146260
3-chloro-N-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 17478422
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-4-carboxamide
CID 25187792
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 40871284
4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)benzamide
CID 1326852
2,3,4,5,6-pentafluoro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4135318
4-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5017384

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide (CID 1347984) is 3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide is COc1ccc(-c2nc3cc(NC(=O)c4sc5ccccc5c4Cl)ccc3o2)cc1.
What is the InChIKey of 3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is LWIYUDFUAMACTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O3S/c1-28-15-9-6-13(7-10-15)23-26-17-12-14(8-11-18(17)29-23)25-22(27)21-20(24)16-4-2-3-5-19(16)30-21/h2-12H,1H3,(H,25,27).
What are the key properties of 3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 434.90 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1347984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).