N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C27H23N3O2S2 — CID 3818055

About N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3818055) has the molecular formula C27H23N3O2S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3818055
• Molecular Formula: C27H23N3O2S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.12
• IUPAC Name: N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCc1csc2ccccc12)c1csc(C2CCN(C(=O)C#Cc3ccccc3)CC2)n1
• InChI: InChI=1S/C27H23N3O2S2/c31-25(11-10-19-6-2-1-3-7-19)30-14-12-20(13-15-30)27-29-23(18-34-27)26(32)28-16-21-17-33-24-9-5-4-8-22(21)24/h1-9,17-18,20H,12-16H2,(H,28,32)
• InChIKey: YOIQXECECDYWGM-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3818055) is N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(NCc1csc2ccccc12)c1csc(C2CCN(C(=O)C#Cc3ccccc3)CC2)n1.

What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is YOIQXECECDYWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S2/c31-25(11-10-19-6-2-1-3-7-19)30-14-12-20(13-15-30)27-29-23(18-34-27)26(32)28-16-21-17-33-24-9-5-4-8-22(21)24/h1-9,17-18,20H,12-16H2,(H,28,32).

What are the key properties of N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3818055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).