2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide

C21H21N3O2S — CID 42938023

IUPAC2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2cnc3ccccc3c2)cc1
InChIInChI=1S/C21H21N3O2S/c1-14-7-9-17(10-8-14)23-20(25)13-27-15(2)21(26)24-18-11-16-5-3-4-6-19(16)22-12-18/h3-12,15H,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyYXSIGHSNPLKLQV-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.24
Rot. Bonds6

About 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide

2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide (PubChem CID 42938023) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide.

Molecular Properties

Compound Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide
PubChem CID42938023
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2cnc3ccccc3c2)cc1
InChIInChI=1S/C21H21N3O2S/c1-14-7-9-17(10-8-14)23-20(25)13-27-15(2)21(26)24-18-11-16-5-3-4-6-19(16)22-12-18/h3-12,15H,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyYXSIGHSNPLKLQV-UHFFFAOYSA-N
XLogP4.24
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 8762275
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55493163
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide
CID 26700100
2-chloro-N-quinolin-3-ylpropanamide
CID 43346759
N-(2,6-diethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257905
N-(2,4-dimethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257901
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
N-(1,1-diphenylpropan-2-yl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55589113
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7733721
4-methyl-N-quinolin-3-ylbenzamide
CID 974969

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide?
The IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide (CID 42938023) is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide.
What is the SMILES notation for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide?
The canonical SMILES for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide is Cc1ccc(NC(=O)CSC(C)C(=O)Nc2cnc3ccccc3c2)cc1.
What is the InChIKey of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide?
The InChIKey is YXSIGHSNPLKLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-7-9-17(10-8-14)23-20(25)13-27-15(2)21(26)24-18-11-16-5-3-4-6-19(16)22-12-18/h3-12,15H,13H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide?
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinolin-3-ylpropanamide has a molecular weight of 379.49 g/mol, XLogP of 4.24, 6 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-quinolin-3-ylpropanamide is sourced from PubChem (CID 42938023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).