N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide

C24H26N2O4S — CID 93478916

About N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide

N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 93478916) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93478916
• Molecular Formula: C24H26N2O4S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.16
• IUPAC Name: N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
• SMILES: CCc1cc([C@H](c2ccc3c(c2)OCO3)N2CCCCC2)c(NC(=O)c2ccco2)s1
• InChI: InChI=1S/C24H26N2O4S/c1-2-17-14-18(24(31-17)25-23(27)20-7-6-12-28-20)22(26-10-4-3-5-11-26)16-8-9-19-21(13-16)30-15-29-19/h6-9,12-14,22H,2-5,10-11,15H2,1H3,(H,25,27)/t22-/m0/s1
• InChIKey: XOICEHIOLZCCCC-QFIPXVFZSA-N
• XLogP: 5.46
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide (CID 93478916) is N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide is CCc1cc([C@H](c2ccc3c(c2)OCO3)N2CCCCC2)c(NC(=O)c2ccco2)s1.

What is the InChIKey of N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

The InChIKey is XOICEHIOLZCCCC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-2-17-14-18(24(31-17)25-23(27)20-7-6-12-28-20)22(26-10-4-3-5-11-26)16-8-9-19-21(13-16)30-15-29-19/h6-9,12-14,22H,2-5,10-11,15H2,1H3,(H,25,27)/t22-/m0/s1.

What are the key properties of N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide?

N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93478916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).