2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide

C19H15BrN4OS3 — CID 51136003

About 2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide

2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 51136003) has the molecular formula C19H15BrN4OS3 and a molecular weight of 491.46 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 51136003
• Molecular Formula: C19H15BrN4OS3
• Molecular Weight: 491.46 g/mol
• Exact Mass: 489.96
• IUPAC Name: 2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCCCc1nc(-c2ccncc2)cs1)c1csc(-c2cc(Br)cs2)n1
• InChI: InChI=1S/C19H15BrN4OS3/c20-13-8-16(26-9-13)19-24-15(11-28-19)18(25)22-5-1-2-17-23-14(10-27-17)12-3-6-21-7-4-12/h3-4,6-11H,1-2,5H2,(H,22,25)
• InChIKey: URWRXUNBWPIQIM-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.46
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide (CID 51136003) is 2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide is O=C(NCCCc1nc(-c2ccncc2)cs1)c1csc(-c2cc(Br)cs2)n1.

What is the InChIKey of 2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide?

The InChIKey is URWRXUNBWPIQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4OS3/c20-13-8-16(26-9-13)19-24-15(11-28-19)18(25)22-5-1-2-17-23-14(10-27-17)12-3-6-21-7-4-12/h3-4,6-11H,1-2,5H2,(H,22,25).

What are the key properties of 2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide?

2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 491.46 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 51136003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).