N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide

C30H31ClN4O4S — CID 43821925

About N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide

N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide (PubChem CID 43821925) has the molecular formula C30H31ClN4O4S and a molecular weight of 579.12 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide
• PubChem CID: 43821925
• Molecular Formula: C30H31ClN4O4S
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.18
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(Cc2ccc(Cl)cc2)C(C(=O)Nc2ccc3c(c2)OCO3)C2CC=CCC2)n1
• InChI: InChI=1S/C30H31ClN4O4S/c1-19-14-20(2)33-30(32-19)40-17-27(36)35(16-21-8-10-23(31)11-9-21)28(22-6-4-3-5-7-22)29(37)34-24-12-13-25-26(15-24)39-18-38-25/h3-4,8-15,22,28H,5-7,16-18H2,1-2H3,(H,34,37)
• InChIKey: KBWSGMLSRGPBRZ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide (CID 43821925) is N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccc(Cl)cc2)C(C(=O)Nc2ccc3c(c2)OCO3)C2CC=CCC2)n1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide?

The InChIKey is KBWSGMLSRGPBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O4S/c1-19-14-20(2)33-30(32-19)40-17-27(36)35(16-21-8-10-23(31)11-9-21)28(22-6-4-3-5-7-22)29(37)34-24-12-13-25-26(15-24)39-18-38-25/h3-4,8-15,22,28H,5-7,16-18H2,1-2H3,(H,34,37).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide?

N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide has a molecular weight of 579.12 g/mol, XLogP of 5.96, 9 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)-2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide is sourced from PubChem (CID 43821925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).