2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide

C27H25N5O2S2 — CID 3446704

About 2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide

2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide (PubChem CID 3446704) has the molecular formula C27H25N5O2S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 3446704
• Molecular Formula: C27H25N5O2S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.14
• IUPAC Name: 2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide
• SMILES: C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)Nc3ccc4ncccc4c3)cs2)CC1
• InChI: InChI=1S/C27H25N5O2S2/c1-2-15-35-26-21(6-4-12-29-26)27(34)32-13-9-18(10-14-32)25-31-23(17-36-25)24(33)30-20-7-8-22-19(16-20)5-3-11-28-22/h2-8,11-12,16-18H,1,9-10,13-15H2,(H,30,33)
• InChIKey: YLHYJEZGHDDTOH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
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 2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide (CID 3446704) is 2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide is C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)Nc3ccc4ncccc4c3)cs2)CC1.

What is the InChIKey of 2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide?

The InChIKey is YLHYJEZGHDDTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S2/c1-2-15-35-26-21(6-4-12-29-26)27(34)32-13-9-18(10-14-32)25-31-23(17-36-25)24(33)30-20-7-8-22-19(16-20)5-3-11-28-22/h2-8,11-12,16-18H,1,9-10,13-15H2,(H,30,33).

What are the key properties of 2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide?

2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3446704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).