N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide

C24H22N4O4S2 — CID 167101888

About N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide

N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide (PubChem CID 167101888) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide
• PubChem CID: 167101888
• Molecular Formula: C24H22N4O4S2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.11
• IUPAC Name: N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide
• SMILES: C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc5c4S(=O)(=O)CC5O)cc3)CC2)cs1
• InChI: InChI=1S/C24H22N4O4S2/c1-2-22-25-21(14-33-22)26-24(30)28-12-10-27(11-13-28)17-8-6-16(7-9-17)18-4-3-5-19-20(29)15-34(31,32)23(18)19/h1,3-9,14,20,29H,10-13,15H2,(H,26,30)
• InChIKey: CNBHBJUJOPWJKB-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide?

The IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide (CID 167101888) is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide?

The canonical SMILES for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc5c4S(=O)(=O)CC5O)cc3)CC2)cs1.

What is the InChIKey of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide?

The InChIKey is CNBHBJUJOPWJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-2-22-25-21(14-33-22)26-24(30)28-12-10-27(11-13-28)17-8-6-16(7-9-17)18-4-3-5-19-20(29)15-34(31,32)23(18)19/h1,3-9,14,20,29H,10-13,15H2,(H,26,30).

What are the key properties of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide?

N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 167101888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).