N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide

C23H30N2O2S — CID 18902989

IUPACN-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(C)C(=O)Nc2c(C)cccc2CC)c1
InChIInChI=1S/C23H30N2O2S/c1-5-7-14-21(26)24-19-12-9-13-20(15-19)28-17(4)23(27)25-22-16(3)10-8-11-18(22)6-2/h8-13,15,17H,5-7,14H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyRVASVDMYMMREQX-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.81
Rot. Bonds9

About N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide

N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide (PubChem CID 18902989) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
PubChem CID18902989
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC NameN-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(C)C(=O)Nc2c(C)cccc2CC)c1
InChIInChI=1S/C23H30N2O2S/c1-5-7-14-21(26)24-19-12-9-13-20(15-19)28-17(4)23(27)25-22-16(3)10-8-11-18(22)6-2/h8-13,15,17H,5-7,14H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyRVASVDMYMMREQX-UHFFFAOYSA-N
XLogP5.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895585
N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18912780
2-(3-aminophenyl)sulfanyl-N-(2-ethyl-6-methylphenyl)propanamide
CID 18894207
N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18912789
N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903277
butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18903015
N-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylphenyl]pentanamide
CID 18903057
4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18903001
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19629753
N-[3-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylphenyl]butanamide
CID 18912418
N-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 18901523
4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897003

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide (CID 18902989) is N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1cccc(SC(C)C(=O)Nc2c(C)cccc2CC)c1.
What is the InChIKey of N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
The InChIKey is RVASVDMYMMREQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-5-7-14-21(26)24-19-12-9-13-20(15-19)28-17(4)23(27)25-22-16(3)10-8-11-18(22)6-2/h8-13,15,17H,5-7,14H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide has a molecular weight of 398.57 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 18902989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).