2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C18H22ClN3O3S2 — CID 41082670

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 41082670) has the molecular formula C18H22ClN3O3S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
• PubChem CID: 41082670
• Molecular Formula: C18H22ClN3O3S2
• Molecular Weight: 427.98 g/mol
• Exact Mass: 427.08
• IUPAC Name: 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
• SMILES: O=C(CSc1nc2ccc(Cl)cc2[nH]1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H22ClN3O3S2/c19-12-5-6-15-16(9-12)21-18(20-15)26-10-17(23)22(13-3-1-2-4-13)14-7-8-27(24,25)11-14/h5-6,9,13-14H,1-4,7-8,10-11H2,(H,20,21)/t14-/m0/s1
• InChIKey: YELSHMLPPWMQBR-AWEZNQCLSA-N
• XLogP: 3.27
• TPSA: 83.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.98
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?

The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 41082670) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?

The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is O=C(CSc1nc2ccc(Cl)cc2[nH]1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1.

What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?

The InChIKey is YELSHMLPPWMQBR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22ClN3O3S2/c19-12-5-6-15-16(9-12)21-18(20-15)26-10-17(23)22(13-3-1-2-4-13)14-7-8-27(24,25)11-14/h5-6,9,13-14H,1-4,7-8,10-11H2,(H,20,21)/t14-/m0/s1.

What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 427.98 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 41082670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).