(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide

C22H23N3O2S — CID 7755383

IUPAC(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)Sc1ccc2ccccc2n1
InChIInChI=1S/C22H23N3O2S/c1-14-7-6-8-15(2)21(14)25-19(26)13-23-22(27)16(3)28-20-12-11-17-9-4-5-10-18(17)24-20/h4-12,16H,13H2,1-3H3,(H,23,27)(H,25,26)/t16-/m0/s1
InChIKeyQPGJBYZHDPNXGJ-INIZCTEOSA-N
MW393.51 g/mol
LogP4.09
Rot. Bonds6

About (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide

(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide (PubChem CID 7755383) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide
PubChem CID7755383
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)Sc1ccc2ccccc2n1
InChIInChI=1S/C22H23N3O2S/c1-14-7-6-8-15(2)21(14)25-19(26)13-23-22(27)16(3)28-20-12-11-17-9-4-5-10-18(17)24-20/h4-12,16H,13H2,1-3H3,(H,23,27)(H,25,26)/t16-/m0/s1
InChIKeyQPGJBYZHDPNXGJ-INIZCTEOSA-N
XLogP4.09
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(2-methylphenyl)sulfanylpropanamide
CID 60561702
N-propyl-2-quinolin-2-ylsulfanylpropanamide
CID 51233888
(2S)-N-[(2R)-2-phenylpropyl]-2-quinolin-2-ylsulfanylpropanamide
CID 7754781
(2S)-N-(3-hydroxyphenyl)-2-quinolin-2-ylsulfanylpropanamide
CID 42272463
(2R)-N-(3-hydroxyphenyl)-2-quinolin-2-ylsulfanylpropanamide
CID 42272462
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 7676845
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 46811609
(2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 8858892
N-tert-butyl-2-quinolin-2-ylsulfanylpropanamide
CID 17416780
2-quinolin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 17438384
ethyl 2-quinolin-2-ylsulfanylpropanoate
CID 46302535
(2R)-2-quinolin-2-ylsulfanyl-N-(2,4,6-trichlorophenyl)propanamide
CID 7754952

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide?
The IUPAC name of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide (CID 7755383) is (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)Sc1ccc2ccccc2n1.
What is the InChIKey of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide?
The InChIKey is QPGJBYZHDPNXGJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-14-7-6-8-15(2)21(14)25-19(26)13-23-22(27)16(3)28-20-12-11-17-9-4-5-10-18(17)24-20/h4-12,16H,13H2,1-3H3,(H,23,27)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide?
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide has a molecular weight of 393.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-quinolin-2-ylsulfanylpropanamide is sourced from PubChem (CID 7755383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).