2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide

C23H27N3O3S — CID 55597478

IUPAC2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C23H27N3O3S/c1-16-8-10-19(11-9-16)24-21(27)15-30-17(2)22(28)25-20-7-5-6-18(14-20)23(29)26-12-3-4-13-26/h5-11,14,17H,3-4,12-13,15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyLGNLPGAXWZWJRC-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.93
Rot. Bonds7

About 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide

2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide (PubChem CID 55597478) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
PubChem CID55597478
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C23H27N3O3S/c1-16-8-10-19(11-9-16)24-21(27)15-30-17(2)22(28)25-20-7-5-6-18(14-20)23(29)26-12-3-4-13-26/h5-11,14,17H,3-4,12-13,15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyLGNLPGAXWZWJRC-UHFFFAOYSA-N
XLogP3.93
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide
CID 26700100
2-phenylsulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 86928580
(2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 8762275
2-methyl-N-[3-[[2-[3-(piperidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54843283
2-(4-acetamidoanilino)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54809150
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
2-(4-methylphenoxy)-N-[3-(piperidine-1-carbonyl)phenyl]butanamide
CID 43878334
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
2-(methylamino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119740126
N-(2,6-diethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257905
N-[4-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54841208

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide (CID 55597478) is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide.
What is the SMILES notation for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The canonical SMILES for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide is Cc1ccc(NC(=O)CSC(C)C(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1.
What is the InChIKey of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The InChIKey is LGNLPGAXWZWJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-16-8-10-19(11-9-16)24-21(27)15-30-17(2)22(28)25-20-7-5-6-18(14-20)23(29)26-12-3-4-13-26/h5-11,14,17H,3-4,12-13,15H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide?
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide has a molecular weight of 425.55 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 55597478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).