1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine

C21H21N3O2S2 — CID 112796414

About 1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine

1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine (PubChem CID 112796414) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine.

Molecular Properties

• Compound Name: 1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine
• PubChem CID: 112796414
• Molecular Formula: C21H21N3O2S2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.11
• IUPAC Name: 1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine
• SMILES: c1coc(CN(Cc2nnc(-c3cc4c(s3)CCCC4)o2)Cc2cccs2)c1
• InChI: InChI=1S/C21H21N3O2S2/c1-2-8-18-15(5-1)11-19(28-18)21-23-22-20(26-21)14-24(12-16-6-3-9-25-16)13-17-7-4-10-27-17/h3-4,6-7,9-11H,1-2,5,8,12-14H2
• InChIKey: HKGILWGYVYEKNX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 55.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine?

The IUPAC name of 1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine (CID 112796414) is 1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine.

What is the SMILES notation for 1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine?

The canonical SMILES for 1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine is c1coc(CN(Cc2nnc(-c3cc4c(s3)CCCC4)o2)Cc2cccs2)c1.

What is the InChIKey of 1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine?

The InChIKey is HKGILWGYVYEKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-2-8-18-15(5-1)11-19(28-18)21-23-22-20(26-21)14-24(12-16-6-3-9-25-16)13-17-7-4-10-27-17/h3-4,6-7,9-11H,1-2,5,8,12-14H2.

What are the key properties of 1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine?

1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine has a molecular weight of 411.55 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 112796414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).