N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide

C21H23N5OS — CID 8903084

IUPACN-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESCN1CCC(n2nccc2NC(=O)c2cccnc2Sc2ccccc2)CC1
InChIInChI=1S/C21H23N5OS/c1-25-14-10-16(11-15-25)26-19(9-13-23-26)24-20(27)18-8-5-12-22-21(18)28-17-6-3-2-4-7-17/h2-9,12-13,16H,10-11,14-15H2,1H3,(H,24,27)
InChIKeyBKHWENKEPZLOMS-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.95
Rot. Bonds5

About N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide

N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide (PubChem CID 8903084) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
PubChem CID8903084
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
SMILESCN1CCC(n2nccc2NC(=O)c2cccnc2Sc2ccccc2)CC1
InChIInChI=1S/C21H23N5OS/c1-25-14-10-16(11-15-25)26-19(9-13-23-26)24-20(27)18-8-5-12-22-21(18)28-17-6-3-2-4-7-17/h2-9,12-13,16H,10-11,14-15H2,1H3,(H,24,27)
InChIKeyBKHWENKEPZLOMS-UHFFFAOYSA-N
XLogP3.95
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide (CID 8903084) is N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide is CN1CCC(n2nccc2NC(=O)c2cccnc2Sc2ccccc2)CC1.
What is the InChIKey of N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide?
The InChIKey is BKHWENKEPZLOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-25-14-10-16(11-15-25)26-19(9-13-23-26)24-20(27)18-8-5-12-22-21(18)28-17-6-3-2-4-7-17/h2-9,12-13,16H,10-11,14-15H2,1H3,(H,24,27).
What are the key properties of N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide?
N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 8903084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).