N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide

C24H23ClN4O4S — CID 17474982

About N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide (PubChem CID 17474982) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide
• PubChem CID: 17474982
• Molecular Formula: C24H23ClN4O4S
• Molecular Weight: 498.99 g/mol
• Exact Mass: 498.11
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2nccn2-c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C24H23ClN4O4S/c25-17-2-1-3-19(12-17)29-11-8-26-24(29)34-14-22(30)28-9-6-16(7-10-28)23(31)27-18-4-5-20-21(13-18)33-15-32-20/h1-5,8,11-13,16H,6-7,9-10,14-15H2,(H,27,31)
• InChIKey: PPITZJJYWYMTHZ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.99
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide (CID 17474982) is N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2nccn2-c2cccc(Cl)c2)CC1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide?

The InChIKey is PPITZJJYWYMTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c25-17-2-1-3-19(12-17)29-11-8-26-24(29)34-14-22(30)28-9-6-16(7-10-28)23(31)27-18-4-5-20-21(13-18)33-15-32-20/h1-5,8,11-13,16H,6-7,9-10,14-15H2,(H,27,31).

What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide?

N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide has a molecular weight of 498.99 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide is sourced from PubChem (CID 17474982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).