N-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide

C13H15N3O3S2 — CID 140582728

IUPACN-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide
SMILESCC[C@H](NC(=O)c1ccncc1)c1csc(S(C)(=O)=O)n1
InChIInChI=1S/C13H15N3O3S2/c1-3-10(11-8-20-13(16-11)21(2,18)19)15-12(17)9-4-6-14-7-5-9/h4-8,10H,3H2,1-2H3,(H,15,17)/t10-/m0/s1
InChIKeyXVULFOUIPKEOIN-JTQLQIEISA-N
MW325.42 g/mol
LogP1.82
Rot. Bonds5

About N-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide

N-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide (PubChem CID 140582728) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is N-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide
PubChem CID140582728
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC NameN-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide
SMILESCC[C@H](NC(=O)c1ccncc1)c1csc(S(C)(=O)=O)n1
InChIInChI=1S/C13H15N3O3S2/c1-3-10(11-8-20-13(16-11)21(2,18)19)15-12(17)9-4-6-14-7-5-9/h4-8,10H,3H2,1-2H3,(H,15,17)/t10-/m0/s1
InChIKeyXVULFOUIPKEOIN-JTQLQIEISA-N
XLogP1.82
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide (CID 140582728) is N-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide is CC[C@H](NC(=O)c1ccncc1)c1csc(S(C)(=O)=O)n1.
What is the InChIKey of N-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide?
The InChIKey is XVULFOUIPKEOIN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-3-10(11-8-20-13(16-11)21(2,18)19)15-12(17)9-4-6-14-7-5-9/h4-8,10H,3H2,1-2H3,(H,15,17)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide?
N-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide has a molecular weight of 325.42 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methylsulfonyl-1,3-thiazol-4-yl)propyl]pyridine-4-carboxamide is sourced from PubChem (CID 140582728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).