3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile

C16H18N4OS — CID 122150160

About 3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile

3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile (PubChem CID 122150160) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile
• PubChem CID: 122150160
• Molecular Formula: C16H18N4OS
• Molecular Weight: 314.41 g/mol
• Exact Mass: 314.12
• IUPAC Name: 3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile
• SMILES: CC1(C#N)CN(Cc2nnc(-c3cc4c(s3)CCCC4)o2)C1
• InChI: InChI=1S/C16H18N4OS/c1-16(8-17)9-20(10-16)7-14-18-19-15(21-14)13-6-11-4-2-3-5-12(11)22-13/h6H,2-5,7,9-10H2,1H3
• InChIKey: DTWMNAZYZXMYJR-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 65.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.41
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile?

The IUPAC name of 3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile (CID 122150160) is 3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile.

What is the SMILES notation for 3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile?

The canonical SMILES for 3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile is CC1(C#N)CN(Cc2nnc(-c3cc4c(s3)CCCC4)o2)C1.

What is the InChIKey of 3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile?

The InChIKey is DTWMNAZYZXMYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-16(8-17)9-20(10-16)7-14-18-19-15(21-14)13-6-11-4-2-3-5-12(11)22-13/h6H,2-5,7,9-10H2,1H3.

What are the key properties of 3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile?

3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile has a molecular weight of 314.41 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile is sourced from PubChem (CID 122150160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).