N-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide

C30H28N2O3S — CID 18905774

IUPACN-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2cccc(NC(=O)COc3ccccc3)c2)c2ccccc2)c1
InChIInChI=1S/C30H28N2O3S/c1-21-16-17-22(2)27(18-21)32-30(34)29(23-10-5-3-6-11-23)36-26-15-9-12-24(19-26)31-28(33)20-35-25-13-7-4-8-14-25/h3-19,29H,20H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyISPVCBWOCWEQNY-UHFFFAOYSA-N
MW496.63 g/mol
LogP6.79
Rot. Bonds9

About N-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide

N-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide (PubChem CID 18905774) has the molecular formula C30H28N2O3S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
PubChem CID18905774
Molecular FormulaC30H28N2O3S
Molecular Weight496.63 g/mol
Exact Mass496.18
IUPAC NameN-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2cccc(NC(=O)COc3ccccc3)c2)c2ccccc2)c1
InChIInChI=1S/C30H28N2O3S/c1-21-16-17-22(2)27(18-21)32-30(34)29(23-10-5-3-6-11-23)36-26-15-9-12-24(19-26)31-28(33)20-35-25-13-7-4-8-14-25/h3-19,29H,20H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyISPVCBWOCWEQNY-UHFFFAOYSA-N
XLogP6.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903470
3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904910
(2R)-N-(2,5-dimethylphenyl)-2-naphthalen-2-ylsulfanyl-2-phenylacetamide
CID 7402711
methyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate
CID 18910936
3,3-dimethyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18907506
ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate
CID 18910937
2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 18900203
4-methyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907218
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 18905634
N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901747
ethyl 2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910935
N-(2-chlorophenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 18905544

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide (CID 18905774) is N-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide is Cc1ccc(C)c(NC(=O)C(Sc2cccc(NC(=O)COc3ccccc3)c2)c2ccccc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide?
The InChIKey is ISPVCBWOCWEQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3S/c1-21-16-17-22(2)27(18-21)32-30(34)29(23-10-5-3-6-11-23)36-26-15-9-12-24(19-26)31-28(33)20-35-25-13-7-4-8-14-25/h3-19,29H,20H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide?
N-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide has a molecular weight of 496.63 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 18905774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).