N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide

C21H21N7OS — CID 117082718

About N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 117082718) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
• PubChem CID: 117082718
• Molecular Formula: C21H21N7OS
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.15
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
• SMILES: O=C(NCc1nc2ccccc2[nH]1)c1cnc(N2CCN(c3ccccn3)CC2)s1
• InChI: InChI=1S/C21H21N7OS/c29-20(23-14-18-25-15-5-1-2-6-16(15)26-18)17-13-24-21(30-17)28-11-9-27(10-12-28)19-7-3-4-8-22-19/h1-8,13H,9-12,14H2,(H,23,29)(H,25,26)
• InChIKey: NIPODZWYNPCJKG-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (CID 117082718) is N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is O=C(NCc1nc2ccccc2[nH]1)c1cnc(N2CCN(c3ccccn3)CC2)s1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?

The InChIKey is NIPODZWYNPCJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS/c29-20(23-14-18-25-15-5-1-2-6-16(15)26-18)17-13-24-21(30-17)28-11-9-27(10-12-28)19-7-3-4-8-22-19/h1-8,13H,9-12,14H2,(H,23,29)(H,25,26).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?

N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117082718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).