N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide

C29H23N3O4S — CID 23100939

IUPACN-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SCC(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1
InChIInChI=1S/C29H23N3O4S/c1-35-23-14-8-19(9-15-23)28(34)31-22-12-16-24(17-13-22)37-18-27(33)30-21-10-6-20(7-11-21)29-32-25-4-2-3-5-26(25)36-29/h2-17H,18H2,1H3,(H,30,33)(H,31,34)
InChIKeyYPNBYSKITBAGMK-UHFFFAOYSA-N
MW509.59 g/mol
LogP6.49
Rot. Bonds8

About N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide

N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 23100939) has the molecular formula C29H23N3O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID23100939
Molecular FormulaC29H23N3O4S
Molecular Weight509.59 g/mol
Exact Mass509.14
IUPAC NameN-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SCC(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1
InChIInChI=1S/C29H23N3O4S/c1-35-23-14-8-19(9-15-23)28(34)31-22-12-16-24(17-13-22)37-18-27(33)30-21-10-6-20(7-11-21)29-32-25-4-2-3-5-26(25)36-29/h2-17H,18H2,1H3,(H,30,33)(H,31,34)
InChIKeyYPNBYSKITBAGMK-UHFFFAOYSA-N
XLogP6.49
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21171071
N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907982
N-[(Z)-3-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186752
4-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5017384
4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)benzamide
CID 1326852
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1114221
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 16580992
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 23101518
N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 17296581
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxybenzamide
CID 3161340
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-4-methoxybenzamide
CID 17100815
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-ethylsulfanylbenzamide
CID 7579240

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide (CID 23100939) is N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(SCC(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is YPNBYSKITBAGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O4S/c1-35-23-14-8-19(9-15-23)28(34)31-22-12-16-24(17-13-22)37-18-27(33)30-21-10-6-20(7-11-21)29-32-25-4-2-3-5-26(25)36-29/h2-17H,18H2,1H3,(H,30,33)(H,31,34).
What are the key properties of N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 509.59 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 23100939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).