N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide

C28H37N3O5S — CID 5039018

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide (PubChem CID 5039018) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
• PubChem CID: 5039018
• Molecular Formula: C28H37N3O5S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.25
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
• SMILES: Cc1ccsc1CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CCN1CCOCC1)C(=O)C1CCCC1
• InChI: InChI=1S/C28H37N3O5S/c1-21-8-15-37-26(21)18-31(17-22-6-7-24-25(16-22)36-20-35-24)27(32)19-30(28(33)23-4-2-3-5-23)10-9-29-11-13-34-14-12-29/h6-8,15-16,23H,2-5,9-14,17-20H2,1H3
• InChIKey: SJAICPIJHQYWNY-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 71.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide (CID 5039018) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide is Cc1ccsc1CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CCN1CCOCC1)C(=O)C1CCCC1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide?

The InChIKey is SJAICPIJHQYWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-21-8-15-37-26(21)18-31(17-22-6-7-24-25(16-22)36-20-35-24)27(32)19-30(28(33)23-4-2-3-5-23)10-9-29-11-13-34-14-12-29/h6-8,15-16,23H,2-5,9-14,17-20H2,1H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide has a molecular weight of 527.69 g/mol, XLogP of 3.67, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide is sourced from PubChem (CID 5039018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).