N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C27H28N4O2S2 — CID 3693688

About N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3693688) has the molecular formula C27H28N4O2S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3693688
• Molecular Formula: C27H28N4O2S2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.17
• IUPAC Name: N-(2,3-dihydro-1H-inden-5-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)Nc3ccc4c(c3)CCC4)cs2)CC1
• InChI: InChI=1S/C27H28N4O2S2/c1-2-15-34-26-22(7-4-12-28-26)27(33)31-13-10-19(11-14-31)25-30-23(17-35-25)24(32)29-21-9-8-18-5-3-6-20(18)16-21/h2,4,7-9,12,16-17,19H,1,3,5-6,10-11,13-15H2,(H,29,32)
• InChIKey: LWNJLKRMOXHRSA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3693688) is N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(2,3-dihydro-1H-inden-5-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)Nc3ccc4c(c3)CCC4)cs2)CC1.

What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is LWNJLKRMOXHRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S2/c1-2-15-34-26-22(7-4-12-28-26)27(33)31-13-10-19(11-14-31)25-30-23(17-35-25)24(32)29-21-9-8-18-5-3-6-20(18)16-21/h2,4,7-9,12,16-17,19H,1,3,5-6,10-11,13-15H2,(H,29,32).

What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3693688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).