2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide

C12H17N3O2S — CID 107769161

IUPAC2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCCc1ccncc1
InChIInChI=1S/C12H17N3O2S/c1-9(16)15-11(8-18)12(17)14-7-4-10-2-5-13-6-3-10/h2-3,5-6,11,18H,4,7-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyVJAWUHPNXGVRLV-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.17
Rot. Bonds6

About 2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide

2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide (PubChem CID 107769161) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide
PubChem CID107769161
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCCc1ccncc1
InChIInChI=1S/C12H17N3O2S/c1-9(16)15-11(8-18)12(17)14-7-4-10-2-5-13-6-3-10/h2-3,5-6,11,18H,4,7-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyVJAWUHPNXGVRLV-UHFFFAOYSA-N
XLogP0.17
TPSA71.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-4-pyridin-4-ylbutanoic acid
CID 18975889
2-acetamido-N-[2-(3-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107769442
(2R)-2-hydroxy-N-(2-pyridin-4-ylethyl)propanamide
CID 99965178
3-chloro-2-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 62727761
2-fluoro-N-(2-pyridin-4-ylethyl)propanamide
CID 174360560
2-pyridin-4-ylethylcarbamothioic S-acid
CID 115170339
2-acetamido-N-(4-methyl-3-pyridinyl)-3-sulfanylpropanamide
CID 107769542
2-amino-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 60904033
benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
CID 54181079
2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide
CID 107769803
(2S)-2-(2-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 78967885
(2S)-2-amino-N-(2-pyridin-4-ylethyl)pentanamide
CID 107568774

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide (CID 107769161) is 2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)NCCc1ccncc1.
What is the InChIKey of 2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide?
The InChIKey is VJAWUHPNXGVRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9(16)15-11(8-18)12(17)14-7-4-10-2-5-13-6-3-10/h2-3,5-6,11,18H,4,7-8H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide?
2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide has a molecular weight of 267.35 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(2-pyridin-4-ylethyl)-3-sulfanylpropanamide is sourced from PubChem (CID 107769161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).