3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one

C24H22Cl2N4OS — CID 3738397

About 3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 3738397) has the molecular formula C24H22Cl2N4OS and a molecular weight of 485.44 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 3738397
• Molecular Formula: C24H22Cl2N4OS
• Molecular Weight: 485.44 g/mol
• Exact Mass: 484.09
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
• SMILES: O=C(CCc1nc2ccccc2[nH]1)N1CCC(c2nc(-c3ccc(Cl)c(Cl)c3)cs2)CC1
• InChI: InChI=1S/C24H22Cl2N4OS/c25-17-6-5-16(13-18(17)26)21-14-32-24(29-21)15-9-11-30(12-10-15)23(31)8-7-22-27-19-3-1-2-4-20(19)28-22/h1-6,13-15H,7-12H2,(H,27,28)
• InChIKey: ZKHSEMLTJZSCAO-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.44
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one (CID 3738397) is 3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2[nH]1)N1CCC(c2nc(-c3ccc(Cl)c(Cl)c3)cs2)CC1.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one?

The InChIKey is ZKHSEMLTJZSCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4OS/c25-17-6-5-16(13-18(17)26)21-14-32-24(29-21)15-9-11-30(12-10-15)23(31)8-7-22-27-19-3-1-2-4-20(19)28-22/h1-6,13-15H,7-12H2,(H,27,28).

What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one?

3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 485.44 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 3738397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).