N-(4-chloro-1H-indazol-3-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C25H23ClN6O2S2 — CID 3861735

About N-(4-chloro-1H-indazol-3-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(4-chloro-1H-indazol-3-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3861735) has the molecular formula C25H23ClN6O2S2 and a molecular weight of 539.09 g/mol. Its IUPAC name is N-(4-chloro-1H-indazol-3-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-chloro-1H-indazol-3-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3861735
• Molecular Formula: C25H23ClN6O2S2
• Molecular Weight: 539.09 g/mol
• Exact Mass: 538.10
• IUPAC Name: N-(4-chloro-1H-indazol-3-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)Nc3n[nH]c4cccc(Cl)c34)cs2)CC1
• InChI: InChI=1S/C25H23ClN6O2S2/c1-2-13-35-24-16(5-4-10-27-24)25(34)32-11-8-15(9-12-32)23-28-19(14-36-23)22(33)29-21-20-17(26)6-3-7-18(20)30-31-21/h2-7,10,14-15H,1,8-9,11-13H2,(H2,29,30,31,33)
• InChIKey: SPRHCENSRZRCHF-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.09
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1H-indazol-3-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(4-chloro-1H-indazol-3-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3861735) is N-(4-chloro-1H-indazol-3-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(4-chloro-1H-indazol-3-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(4-chloro-1H-indazol-3-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)Nc3n[nH]c4cccc(Cl)c34)cs2)CC1.

What is the InChIKey of N-(4-chloro-1H-indazol-3-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is SPRHCENSRZRCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2S2/c1-2-13-35-24-16(5-4-10-27-24)25(34)32-11-8-15(9-12-32)23-28-19(14-36-23)22(33)29-21-20-17(26)6-3-7-18(20)30-31-21/h2-7,10,14-15H,1,8-9,11-13H2,(H2,29,30,31,33).

What are the key properties of N-(4-chloro-1H-indazol-3-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-(4-chloro-1H-indazol-3-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 539.09 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-1H-indazol-3-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3861735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).