4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide

C25H21N5O3S — CID 154732458

IUPAC4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(Cn3cc(CSc4nc5ccccc5o4)nn3)cc2)cc1
InChIInChI=1S/C25H21N5O3S/c1-32-21-12-10-19(11-13-21)26-24(31)18-8-6-17(7-9-18)14-30-15-20(28-29-30)16-34-25-27-22-4-2-3-5-23(22)33-25/h2-13,15H,14,16H2,1H3,(H,26,31)
InChIKeyGVWMQESZXOPYJY-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.02
Rot. Bonds8

About 4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide

4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide (PubChem CID 154732458) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide
PubChem CID154732458
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(Cn3cc(CSc4nc5ccccc5o4)nn3)cc2)cc1
InChIInChI=1S/C25H21N5O3S/c1-32-21-12-10-19(11-13-21)26-24(31)18-8-6-17(7-9-18)14-30-15-20(28-29-30)16-34-25-27-22-4-2-3-5-23(22)33-25/h2-13,15H,14,16H2,1H3,(H,26,31)
InChIKeyGVWMQESZXOPYJY-UHFFFAOYSA-N
XLogP5.02
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[1-[[3-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-5-[[1-[[4-[4-[[4-[[3,5-bis[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]phenoxy]methyl]triazol-1-yl]methyl]phenyl]sulfonylphenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 102497220
methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate
CID 46552556
N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 23100939
2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile
CID 155814310
4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide
CID 66555296
S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate
CID 804062
1-benzyl-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]triazole-4-carboxamide
CID 31031199
N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 54858624
5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(3,4-dimethylphenyl)furan-2-carboxamide
CID 1200873
1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one
CID 166450510
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
CID 18830325
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836106

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide (CID 154732458) is 4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(Cn3cc(CSc4nc5ccccc5o4)nn3)cc2)cc1.
What is the InChIKey of 4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide?
The InChIKey is GVWMQESZXOPYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-32-21-12-10-19(11-13-21)26-24(31)18-8-6-17(7-9-18)14-30-15-20(28-29-30)16-34-25-27-22-4-2-3-5-23(22)33-25/h2-13,15H,14,16H2,1H3,(H,26,31).
What are the key properties of 4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide?
4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 471.54 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 154732458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).