N-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide

C17H17FN6S — CID 25186970

IUPACN-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide
SMILES[N-]=[N+]=Nc1cc(N2CCCCC2)c(NC(=S)c2ccncc2)cc1F
InChIInChI=1S/C17H17FN6S/c18-13-10-15(21-17(25)12-4-6-20-7-5-12)16(11-14(13)22-23-19)24-8-2-1-3-9-24/h4-7,10-11H,1-3,8-9H2,(H,21,25)
InChIKeyMTPIUCGZQMLKPZ-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.94
Rot. Bonds4

About N-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide

N-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide (PubChem CID 25186970) has the molecular formula C17H17FN6S and a molecular weight of 356.43 g/mol. Its IUPAC name is N-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide.

Molecular Properties

Compound NameN-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide
PubChem CID25186970
Molecular FormulaC17H17FN6S
Molecular Weight356.43 g/mol
Exact Mass356.12
IUPAC NameN-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide
SMILES[N-]=[N+]=Nc1cc(N2CCCCC2)c(NC(=S)c2ccncc2)cc1F
InChIInChI=1S/C17H17FN6S/c18-13-10-15(21-17(25)12-4-6-20-7-5-12)16(11-14(13)22-23-19)24-8-2-1-3-9-24/h4-7,10-11H,1-3,8-9H2,(H,21,25)
InChIKeyMTPIUCGZQMLKPZ-UHFFFAOYSA-N
XLogP4.94
TPSA76.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide?
The IUPAC name of N-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide (CID 25186970) is N-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide.
What is the SMILES notation for N-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide?
The canonical SMILES for N-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide is [N-]=[N+]=Nc1cc(N2CCCCC2)c(NC(=S)c2ccncc2)cc1F.
What is the InChIKey of N-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide?
The InChIKey is MTPIUCGZQMLKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6S/c18-13-10-15(21-17(25)12-4-6-20-7-5-12)16(11-14(13)22-23-19)24-8-2-1-3-9-24/h4-7,10-11H,1-3,8-9H2,(H,21,25).
What are the key properties of N-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide?
N-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide has a molecular weight of 356.43 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azido-5-fluoro-2-piperidin-1-ylphenyl)pyridine-4-carbothioamide is sourced from PubChem (CID 25186970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).