[2-(pyridin-4-ylmethyl)-1H-benzimidazol-4-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C25H25N7O2S — CID 71231943

About [2-(pyridin-4-ylmethyl)-1H-benzimidazol-4-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

[2-(pyridin-4-ylmethyl)-1H-benzimidazol-4-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 71231943) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is [2-(pyridin-4-ylmethyl)-1H-benzimidazol-4-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(pyridin-4-ylmethyl)-1H-benzimidazol-4-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
• PubChem CID: 71231943
• Molecular Formula: C25H25N7O2S
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.18
• IUPAC Name: [2-(pyridin-4-ylmethyl)-1H-benzimidazol-4-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
• SMILES: O=C(c1nccs1)N1CCN(C2CN(C(=O)c3cccc4[nH]c(Cc5ccncc5)nc34)C2)CC1
• InChI: InChI=1S/C25H25N7O2S/c33-24(19-2-1-3-20-22(19)29-21(28-20)14-17-4-6-26-7-5-17)32-15-18(16-32)30-9-11-31(12-10-30)25(34)23-27-8-13-35-23/h1-8,13,18H,9-12,14-16H2,(H,28,29)
• InChIKey: MQXSYJMVQHZTHJ-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 98.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(pyridin-4-ylmethyl)-1H-benzimidazol-4-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The IUPAC name of [2-(pyridin-4-ylmethyl)-1H-benzimidazol-4-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 71231943) is [2-(pyridin-4-ylmethyl)-1H-benzimidazol-4-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

What is the SMILES notation for [2-(pyridin-4-ylmethyl)-1H-benzimidazol-4-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The canonical SMILES for [2-(pyridin-4-ylmethyl)-1H-benzimidazol-4-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1nccs1)N1CCN(C2CN(C(=O)c3cccc4[nH]c(Cc5ccncc5)nc34)C2)CC1.

What is the InChIKey of [2-(pyridin-4-ylmethyl)-1H-benzimidazol-4-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

The InChIKey is MQXSYJMVQHZTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S/c33-24(19-2-1-3-20-22(19)29-21(28-20)14-17-4-6-26-7-5-17)32-15-18(16-32)30-9-11-31(12-10-30)25(34)23-27-8-13-35-23/h1-8,13,18H,9-12,14-16H2,(H,28,29).

What are the key properties of [2-(pyridin-4-ylmethyl)-1H-benzimidazol-4-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?

[2-(pyridin-4-ylmethyl)-1H-benzimidazol-4-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 487.59 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(pyridin-4-ylmethyl)-1H-benzimidazol-4-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 71231943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).