1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylethanone

C26H26Cl2N4OS2 — CID 4988827

About 1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylethanone

1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 4988827) has the molecular formula C26H26Cl2N4OS2 and a molecular weight of 545.56 g/mol. Its IUPAC name is 1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylethanone.

Molecular Properties

• Compound Name: 1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylethanone
• PubChem CID: 4988827
• Molecular Formula: C26H26Cl2N4OS2
• Molecular Weight: 545.56 g/mol
• Exact Mass: 544.09
• IUPAC Name: 1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylethanone
• SMILES: CC(C)n1c(SCC(=O)N2CCC(c3nc(-c4ccc(Cl)c(Cl)c4)cs3)CC2)nc2ccccc21
• InChI: InChI=1S/C26H26Cl2N4OS2/c1-16(2)32-23-6-4-3-5-21(23)30-26(32)35-15-24(33)31-11-9-17(10-12-31)25-29-22(14-34-25)18-7-8-19(27)20(28)13-18/h3-8,13-14,16-17H,9-12,15H2,1-2H3
• InChIKey: ZMPSXGDMMSNTRH-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylethanone (CID 4988827) is 1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylethanone.

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

The canonical SMILES for 1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylethanone is CC(C)n1c(SCC(=O)N2CCC(c3nc(-c4ccc(Cl)c(Cl)c4)cs3)CC2)nc2ccccc21.

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

The InChIKey is ZMPSXGDMMSNTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4OS2/c1-16(2)32-23-6-4-3-5-21(23)30-26(32)35-15-24(33)31-11-9-17(10-12-31)25-29-22(14-34-25)18-7-8-19(27)20(28)13-18/h3-8,13-14,16-17H,9-12,15H2,1-2H3.

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

1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 545.56 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 4988827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).