N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

C20H18N2O5S — CID 97270715

IUPACN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N[C@@H]4C=CS(=O)(=O)C4)cc3o2)cc1
InChIInChI=1S/C20H18N2O5S/c1-26-16-5-2-13(3-6-16)10-19-22-17-7-4-14(11-18(17)27-19)20(23)21-15-8-9-28(24,25)12-15/h2-9,11,15H,10,12H2,1H3,(H,21,23)/t15-/m1/s1
InChIKeyCFBFHKXORRIUJA-OAHLLOKOSA-N
MW398.44 g/mol
LogP2.47
Rot. Bonds5

About N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 97270715) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID97270715
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N[C@@H]4C=CS(=O)(=O)C4)cc3o2)cc1
InChIInChI=1S/C20H18N2O5S/c1-26-16-5-2-13(3-6-16)10-19-22-17-7-4-14(11-18(17)27-19)20(23)21-15-8-9-28(24,25)12-15/h2-9,11,15H,10,12H2,1H3,(H,21,23)/t15-/m1/s1
InChIKeyCFBFHKXORRIUJA-OAHLLOKOSA-N
XLogP2.47
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089603
2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide
CID 25302746
2-[(4-methoxyphenyl)methyl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 25478646
2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 72888275
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83970975
2-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089373
[4-[(1R)-1-hydroxypropyl]piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone
CID 25491297
[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone
CID 42286355
2-benzyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 53089347
N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 54858624
2-benzyl-N-(1-benzylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide
CID 71843452
2-[(4-methoxyphenyl)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24790227

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide (CID 97270715) is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)N[C@@H]4C=CS(=O)(=O)C4)cc3o2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is CFBFHKXORRIUJA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-26-16-5-2-13(3-6-16)10-19-22-17-7-4-14(11-18(17)27-19)20(23)21-15-8-9-28(24,25)12-15/h2-9,11,15H,10,12H2,1H3,(H,21,23)/t15-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide?
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 97270715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).