N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide

C27H29N3O3S — CID 18903222

IUPACN-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(C(=O)Nc2ccc(NC(C)=O)cc2)c2ccccc2)c1
InChIInChI=1S/C27H29N3O3S/c1-3-4-13-25(32)29-23-11-8-12-24(18-23)34-26(20-9-6-5-7-10-20)27(33)30-22-16-14-21(15-17-22)28-19(2)31/h5-12,14-18,26H,3-4,13H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyWESWBUJSETVYHZ-UHFFFAOYSA-N
MW475.61 g/mol
LogP6.25
Rot. Bonds10

About N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide

N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (PubChem CID 18903222) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
PubChem CID18903222
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(C(=O)Nc2ccc(NC(C)=O)cc2)c2ccccc2)c1
InChIInChI=1S/C27H29N3O3S/c1-3-4-13-25(32)29-23-11-8-12-24(18-23)34-26(20-9-6-5-7-10-20)27(33)30-22-16-14-21(15-17-22)28-19(2)31/h5-12,14-18,26H,3-4,13H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyWESWBUJSETVYHZ-UHFFFAOYSA-N
XLogP6.25
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901782
ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18903193
N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903197
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098739
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903175
N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903168
N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901747
N-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901729
N-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22782891
5-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18901789
N-(3-acetamidophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904304
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (CID 18903222) is N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1cccc(SC(C(=O)Nc2ccc(NC(C)=O)cc2)c2ccccc2)c1.
What is the InChIKey of N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The InChIKey is WESWBUJSETVYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-3-4-13-25(32)29-23-11-8-12-24(18-23)34-26(20-9-6-5-7-10-20)27(33)30-22-16-14-21(15-17-22)28-19(2)31/h5-12,14-18,26H,3-4,13H2,1-2H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide has a molecular weight of 475.61 g/mol, XLogP of 6.25, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 18903222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).