2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide

C18H21N3O2S — CID 57340118

IUPAC2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide
SMILESCN(C)C(=O)c1ccnc(NC(=O)C(CS)Cc2ccccc2)c1
InChIInChI=1S/C18H21N3O2S/c1-21(2)18(23)14-8-9-19-16(11-14)20-17(22)15(12-24)10-13-6-4-3-5-7-13/h3-9,11,15,24H,10,12H2,1-2H3,(H,19,20,22)
InChIKeyUCIXNENYQJCVHP-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.51
Rot. Bonds6

About 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide

2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide (PubChem CID 57340118) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide
PubChem CID57340118
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide
SMILESCN(C)C(=O)c1ccnc(NC(=O)C(CS)Cc2ccccc2)c1
InChIInChI=1S/C18H21N3O2S/c1-21(2)18(23)14-8-9-19-16(11-14)20-17(22)15(12-24)10-13-6-4-3-5-7-13/h3-9,11,15,24H,10,12H2,1-2H3,(H,19,20,22)
InChIKeyUCIXNENYQJCVHP-UHFFFAOYSA-N
XLogP2.51
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide?
The IUPAC name of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide (CID 57340118) is 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide.
What is the SMILES notation for 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide?
The canonical SMILES for 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide is CN(C)C(=O)c1ccnc(NC(=O)C(CS)Cc2ccccc2)c1.
What is the InChIKey of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide?
The InChIKey is UCIXNENYQJCVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-21(2)18(23)14-8-9-19-16(11-14)20-17(22)15(12-24)10-13-6-4-3-5-7-13/h3-9,11,15,24H,10,12H2,1-2H3,(H,19,20,22).
What are the key properties of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide?
2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-N,N-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 57340118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).