4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide

C17H21N3O2S — CID 60523118

IUPAC4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide
SMILESCCC(=O)NC(CCSC)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C17H21N3O2S/c1-3-16(21)20-15(8-9-23-2)17(22)19-13-10-12-6-4-5-7-14(12)18-11-13/h4-7,10-11,15H,3,8-9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyCMERVCKOWMMYLN-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.82
Rot. Bonds7

About 4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide

4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide (PubChem CID 60523118) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide.

Molecular Properties

Compound Name4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide
PubChem CID60523118
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide
SMILESCCC(=O)NC(CCSC)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C17H21N3O2S/c1-3-16(21)20-15(8-9-23-2)17(22)19-13-10-12-6-4-5-7-14(12)18-11-13/h4-7,10-11,15H,3,8-9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyCMERVCKOWMMYLN-UHFFFAOYSA-N
XLogP2.82
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-amino-3-pyridinyl)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanamide
CID 119516130
2-chloro-N-quinolin-3-ylpropanamide
CID 43346759
tert-butyl N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamate
CID 21341518
N-(6-amino-3-pyridinyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119516205
(2R)-2-(quinolin-3-ylcarbamoylamino)pentanoic acid
CID 107566857
N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 60523590
N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 51101765
N'-hydroxy-2-methyl-N-quinolin-3-yloctanediamide
CID 142680437
N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide
CID 51120549
(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 46221696
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46635603

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide?
The IUPAC name of 4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide (CID 60523118) is 4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide.
What is the SMILES notation for 4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide?
The canonical SMILES for 4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide is CCC(=O)NC(CCSC)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of 4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide?
The InChIKey is CMERVCKOWMMYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-16(21)20-15(8-9-23-2)17(22)19-13-10-12-6-4-5-7-14(12)18-11-13/h4-7,10-11,15H,3,8-9H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide?
4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide has a molecular weight of 331.44 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide is sourced from PubChem (CID 60523118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).