N-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide

C17H12FN5O3S2 — CID 88574852

IUPACN-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide
SMILESCS(=O)(=O)N(CC#N)C(=O)c1cccc(-c2cnc(-c3cncc(F)c3)s2)n1
InChIInChI=1S/C17H12FN5O3S2/c1-28(25,26)23(6-5-19)17(24)14-4-2-3-13(22-14)15-10-21-16(27-15)11-7-12(18)9-20-8-11/h2-4,7-10H,6H2,1H3
InChIKeyQVFCCNWDOQQRMR-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.33
Rot. Bonds5

About N-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide

N-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 88574852) has the molecular formula C17H12FN5O3S2 and a molecular weight of 417.45 g/mol. Its IUPAC name is N-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide
PubChem CID88574852
Molecular FormulaC17H12FN5O3S2
Molecular Weight417.45 g/mol
Exact Mass417.04
IUPAC NameN-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide
SMILESCS(=O)(=O)N(CC#N)C(=O)c1cccc(-c2cnc(-c3cncc(F)c3)s2)n1
InChIInChI=1S/C17H12FN5O3S2/c1-28(25,26)23(6-5-19)17(24)14-4-2-3-13(22-14)15-10-21-16(27-15)11-7-12(18)9-20-8-11/h2-4,7-10H,6H2,1H3
InChIKeyQVFCCNWDOQQRMR-UHFFFAOYSA-N
XLogP2.33
TPSA116.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide?
The IUPAC name of N-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide (CID 88574852) is N-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide?
The canonical SMILES for N-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide is CS(=O)(=O)N(CC#N)C(=O)c1cccc(-c2cnc(-c3cncc(F)c3)s2)n1.
What is the InChIKey of N-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide?
The InChIKey is QVFCCNWDOQQRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O3S2/c1-28(25,26)23(6-5-19)17(24)14-4-2-3-13(22-14)15-10-21-16(27-15)11-7-12(18)9-20-8-11/h2-4,7-10H,6H2,1H3.
What are the key properties of N-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide?
N-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 417.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-6-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 88574852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).