N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

C30H36N2O6S — CID 5183124

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 5183124) has the molecular formula C30H36N2O6S and a molecular weight of 552.69 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
• PubChem CID: 5183124
• Molecular Formula: C30H36N2O6S
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(CC(C)C)C(=O)c2ccc3c(c2)OCO3)cc1OC
• InChI: InChI=1S/C30H36N2O6S/c1-20(2)16-32(30(34)23-8-11-26-28(15-23)38-19-37-26)18-29(33)31(17-24-9-6-21(3)39-24)13-12-22-7-10-25(35-4)27(14-22)36-5/h6-11,14-15,20H,12-13,16-19H2,1-5H3
• InChIKey: YKEJJUGBJJHTJF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (CID 5183124) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(CC(C)C)C(=O)c2ccc3c(c2)OCO3)cc1OC.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?

The InChIKey is YKEJJUGBJJHTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6S/c1-20(2)16-32(30(34)23-8-11-26-28(15-23)38-19-37-26)18-29(33)31(17-24-9-6-21(3)39-24)13-12-22-7-10-25(35-4)27(14-22)36-5/h6-11,14-15,20H,12-13,16-19H2,1-5H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 552.69 g/mol, XLogP of 5.17, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5183124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).