N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide

C25H26N2O5S — CID 1200793

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide (PubChem CID 1200793) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide
• PubChem CID: 1200793
• Molecular Formula: C25H26N2O5S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.16
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide
• SMILES: COc1ccc(CCN(C)C(=O)c2ccc(CSc3nc4c(C)cccc4o3)o2)cc1OC
• InChI: InChI=1S/C25H26N2O5S/c1-16-6-5-7-20-23(16)26-25(32-20)33-15-18-9-11-21(31-18)24(28)27(2)13-12-17-8-10-19(29-3)22(14-17)30-4/h5-11,14H,12-13,15H2,1-4H3
• InChIKey: NMLTYNFCVKHUCW-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 77.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide (CID 1200793) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide is COc1ccc(CCN(C)C(=O)c2ccc(CSc3nc4c(C)cccc4o3)o2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide?

The InChIKey is NMLTYNFCVKHUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-16-6-5-7-20-23(16)26-25(32-20)33-15-18-9-11-21(31-18)24(28)27(2)13-12-17-8-10-19(29-3)22(14-17)30-4/h5-11,14H,12-13,15H2,1-4H3.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 1200793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).