N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide

C27H28Cl2N4O5 — CID 23876158

About N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 23876158) has the molecular formula C27H28Cl2N4O5 and a molecular weight of 559.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 23876158
• Molecular Formula: C27H28Cl2N4O5
• Molecular Weight: 559.45 g/mol
• Exact Mass: 558.14
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)c1cc(CN(CCCN2CCCC2=O)Cc2ccc(Cl)c(Cl)c2)on1
• InChI: InChI=1S/C27H28Cl2N4O5/c28-21-6-4-19(11-22(21)29)15-32(8-2-10-33-9-1-3-26(33)34)16-20-13-23(31-38-20)27(35)30-14-18-5-7-24-25(12-18)37-17-36-24/h4-7,11-13H,1-3,8-10,14-17H2,(H,30,35)
• InChIKey: QBOUJHCBHRTJKV-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 97.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.45
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide (CID 23876158) is N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(CN(CCCN2CCCC2=O)Cc2ccc(Cl)c(Cl)c2)on1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide?

The InChIKey is QBOUJHCBHRTJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O5/c28-21-6-4-19(11-22(21)29)15-32(8-2-10-33-9-1-3-26(33)34)16-20-13-23(31-38-20)27(35)30-14-18-5-7-24-25(12-18)37-17-36-24/h4-7,11-13H,1-3,8-10,14-17H2,(H,30,35).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 559.45 g/mol, XLogP of 4.65, 11 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-ylmethyl)-5-[[(3,4-dichlorophenyl)methyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23876158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).