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

C27H31N3O6S — CID 42779255

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

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide (PubChem CID 42779255) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 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)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
• PubChem CID: 42779255
• Molecular Formula: C27H31N3O6S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.19
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
• SMILES: Cc1ccsc1CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CCN1CCOCC1)C(=O)c1ccco1
• InChI: InChI=1S/C27H31N3O6S/c1-20-6-14-37-25(20)17-30(16-21-4-5-22-24(15-21)36-19-35-22)26(31)18-29(27(32)23-3-2-11-34-23)8-7-28-9-12-33-13-10-28/h2-6,11,14-15H,7-10,12-13,16-19H2,1H3
• InChIKey: DGHLIZWXJGXPNZ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 84.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)furan-2-carboxamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide (CID 42779255) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide.

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)furan-2-carboxamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide is Cc1ccsc1CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CCN1CCOCC1)C(=O)c1ccco1.

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)furan-2-carboxamide?

The InChIKey is DGHLIZWXJGXPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-20-6-14-37-25(20)17-30(16-21-4-5-22-24(15-21)36-19-35-22)26(31)18-29(27(32)23-3-2-11-34-23)8-7-28-9-12-33-13-10-28/h2-6,11,14-15H,7-10,12-13,16-19H2,1H3.

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)furan-2-carboxamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide has a molecular weight of 525.63 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 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)furan-2-carboxamide is sourced from PubChem (CID 42779255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).