2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide

C22H25N5OS — CID 8893078

IUPAC2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(Sc2ncccc2C(=O)Nc2ccnn2C2CCN(C)CC2)cc1
InChIInChI=1S/C22H25N5OS/c1-16-5-7-18(8-6-16)29-22-19(4-3-12-23-22)21(28)25-20-9-13-24-27(20)17-10-14-26(2)15-11-17/h3-9,12-13,17H,10-11,14-15H2,1-2H3,(H,25,28)
InChIKeyQEBPAIIHLXZRQL-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.26
Rot. Bonds5

About 2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide

2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide (PubChem CID 8893078) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
PubChem CID8893078
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(Sc2ncccc2C(=O)Nc2ccnn2C2CCN(C)CC2)cc1
InChIInChI=1S/C22H25N5OS/c1-16-5-7-18(8-6-16)29-22-19(4-3-12-23-22)21(28)25-20-9-13-24-27(20)17-10-14-26(2)15-11-17/h3-9,12-13,17H,10-11,14-15H2,1-2H3,(H,25,28)
InChIKeyQEBPAIIHLXZRQL-UHFFFAOYSA-N
XLogP4.26
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide (CID 8893078) is 2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide is Cc1ccc(Sc2ncccc2C(=O)Nc2ccnn2C2CCN(C)CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The InChIKey is QEBPAIIHLXZRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-16-5-7-18(8-6-16)29-22-19(4-3-12-23-22)21(28)25-20-9-13-24-27(20)17-10-14-26(2)15-11-17/h3-9,12-13,17H,10-11,14-15H2,1-2H3,(H,25,28).
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide?
2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 8893078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).