3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide

C27H19N3O3S — CID 178063569

IUPAC3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide
SMILESCOc1ccc(CN(C(=O)c2cccc(C#N)c2)c2nc3cc(-c4ccsc4)ccc3o2)cc1
InChIInChI=1S/C27H19N3O3S/c1-32-23-8-5-18(6-9-23)16-30(26(31)21-4-2-3-19(13-21)15-28)27-29-24-14-20(7-10-25(24)33-27)22-11-12-34-17-22/h2-14,17H,16H2,1H3
InChIKeyHXTKZHGMWNZLJT-UHFFFAOYSA-N
MW465.53 g/mol
LogP6.28
Rot. Bonds6

About 3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide

3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide (PubChem CID 178063569) has the molecular formula C27H19N3O3S and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide.

Molecular Properties

Compound Name3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide
PubChem CID178063569
Molecular FormulaC27H19N3O3S
Molecular Weight465.53 g/mol
Exact Mass465.11
IUPAC Name3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide
SMILESCOc1ccc(CN(C(=O)c2cccc(C#N)c2)c2nc3cc(-c4ccsc4)ccc3o2)cc1
InChIInChI=1S/C27H19N3O3S/c1-32-23-8-5-18(6-9-23)16-30(26(31)21-4-2-3-19(13-21)15-28)27-29-24-14-20(7-10-25(24)33-27)22-11-12-34-17-22/h2-14,17H,16H2,1H3
InChIKeyHXTKZHGMWNZLJT-UHFFFAOYSA-N
XLogP6.28
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-3-methoxy-N-[6-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]benzamide
CID 178063598
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide
CID 177345377
ethyl 2-[(3-cyanobenzoyl)-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 18287382
1-N,3-N-dibenzyl-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 10144171
3-cyano-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 7733305
3-cyano-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 7719235
3-cyano-N-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9301891
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate
CID 55420830
3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide
CID 99829830
N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
CID 47042133
4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile
CID 164884299
3-butoxy-N-[(4-methoxyphenyl)methyl]-N-pyridin-2-ylbenzamide
CID 35181360

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide?
The IUPAC name of 3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide (CID 178063569) is 3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide.
What is the SMILES notation for 3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide?
The canonical SMILES for 3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide is COc1ccc(CN(C(=O)c2cccc(C#N)c2)c2nc3cc(-c4ccsc4)ccc3o2)cc1.
What is the InChIKey of 3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide?
The InChIKey is HXTKZHGMWNZLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O3S/c1-32-23-8-5-18(6-9-23)16-30(26(31)21-4-2-3-19(13-21)15-28)27-29-24-14-20(7-10-25(24)33-27)22-11-12-34-17-22/h2-14,17H,16H2,1H3.
What are the key properties of 3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide?
3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide has a molecular weight of 465.53 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(4-methoxyphenyl)methyl]-N-(5-thiophen-3-yl-1,3-benzoxazol-2-yl)benzamide is sourced from PubChem (CID 178063569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).