2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide

C13H20N2OS — CID 15295262

IUPAC2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide
SMILESCC(C)(C)C(=O)NCCCSc1ccncc1
InChIInChI=1S/C13H20N2OS/c1-13(2,3)12(16)15-7-4-10-17-11-5-8-14-9-6-11/h5-6,8-9H,4,7,10H2,1-3H3,(H,15,16)
InChIKeyZELJWOGMIVRVSB-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.73
Rot. Bonds5

About 2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide

2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide (PubChem CID 15295262) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide
PubChem CID15295262
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide
SMILESCC(C)(C)C(=O)NCCCSc1ccncc1
InChIInChI=1S/C13H20N2OS/c1-13(2,3)12(16)15-7-4-10-17-11-5-8-14-9-6-11/h5-6,8-9H,4,7,10H2,1-3H3,(H,15,16)
InChIKeyZELJWOGMIVRVSB-UHFFFAOYSA-N
XLogP2.73
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide;hydrochloride
CID 19079137
N-(3-pyridin-4-ylsulfanylpropyl)pyridine-4-carboxamide
CID 67740105
N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride
CID 19079083
N-(3-pyridin-4-ylsulfanylpropyl)decanamide
CID 15295248
N-(3-pyridin-4-ylsulfanylpropyl)pyrazine-2-carboxamide
CID 15231502
N-(5-pyridin-4-ylsulfanylpentyl)decanamide
CID 15295254
3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride
CID 67653231
4-(3-pyridin-4-ylsulfanylpropylsulfanyl)pyridine;dihydrofluoride
CID 159237641
3-pyridin-4-ylsulfanylpropan-1-ol
CID 19079134
N-[2-[acetyl(pyridin-4-ylmethyl)amino]ethyl]-2,2-dimethylpropanamide
CID 113055411
2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride
CID 19079248
9-pyridin-4-ylsulfanylnonanoic acid
CID 139664242

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide?
The IUPAC name of 2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide (CID 15295262) is 2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide.
What is the SMILES notation for 2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide?
The canonical SMILES for 2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide is CC(C)(C)C(=O)NCCCSc1ccncc1.
What is the InChIKey of 2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide?
The InChIKey is ZELJWOGMIVRVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-13(2,3)12(16)15-7-4-10-17-11-5-8-14-9-6-11/h5-6,8-9H,4,7,10H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide?
2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide has a molecular weight of 252.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide is sourced from PubChem (CID 15295262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).