N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C28H29FN2O4S — CID 4689838

About N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4689838) has the molecular formula C28H29FN2O4S and a molecular weight of 508.62 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 4689838
• Molecular Formula: C28H29FN2O4S
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.18
• IUPAC Name: N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(CN(C(=O)c1ccc2c(c1)OCO2)C1CCCCC1)N(Cc1ccc(F)cc1)Cc1cccs1
• InChI: InChI=1S/C28H29FN2O4S/c29-22-11-8-20(9-12-22)16-30(17-24-7-4-14-36-24)27(32)18-31(23-5-2-1-3-6-23)28(33)21-10-13-25-26(15-21)35-19-34-25/h4,7-15,23H,1-3,5-6,16-19H2
• InChIKey: POWZJIWHEGCLHZ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 4689838) is N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is O=C(CN(C(=O)c1ccc2c(c1)OCO2)C1CCCCC1)N(Cc1ccc(F)cc1)Cc1cccs1.

What is the InChIKey of N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is POWZJIWHEGCLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4S/c29-22-11-8-20(9-12-22)16-30(17-24-7-4-14-36-24)27(32)18-31(23-5-2-1-3-6-23)28(33)21-10-13-25-26(15-21)35-19-34-25/h4,7-15,23H,1-3,5-6,16-19H2.

What are the key properties of N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4689838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).