3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide

C36H41N7O2S2 — CID 20657477

About 3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide

3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide (PubChem CID 20657477) has the molecular formula C36H41N7O2S2 and a molecular weight of 667.91 g/mol. Its IUPAC name is 3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide.

Molecular Properties

• Compound Name: 3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide
• PubChem CID: 20657477
• Molecular Formula: C36H41N7O2S2
• Molecular Weight: 667.91 g/mol
• Exact Mass: 667.28
• IUPAC Name: 3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide
• SMILES: CCC(C)(C)c1ccc(OCCCNC(=O)c2cccc(-n3nnnc3SC(C#N)c3nc4ccccc4s3)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C36H41N7O2S2/c1-7-35(3,4)25-17-18-29(27(22-25)36(5,6)8-2)45-20-12-19-38-32(44)24-13-11-14-26(21-24)43-34(40-41-42-43)47-31(23-37)33-39-28-15-9-10-16-30(28)46-33/h9-11,13-18,21-22,31H,7-8,12,19-20H2,1-6H3,(H,38,44)
• InChIKey: HEWFFFFDBNOSMM-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 118.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.91
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide?

The IUPAC name of 3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide (CID 20657477) is 3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide.

What is the SMILES notation for 3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide?

The canonical SMILES for 3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide is CCC(C)(C)c1ccc(OCCCNC(=O)c2cccc(-n3nnnc3SC(C#N)c3nc4ccccc4s3)c2)c(C(C)(C)CC)c1.

What is the InChIKey of 3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide?

The InChIKey is HEWFFFFDBNOSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O2S2/c1-7-35(3,4)25-17-18-29(27(22-25)36(5,6)8-2)45-20-12-19-38-32(44)24-13-11-14-26(21-24)43-34(40-41-42-43)47-31(23-37)33-39-28-15-9-10-16-30(28)46-33/h9-11,13-18,21-22,31H,7-8,12,19-20H2,1-6H3,(H,38,44).

What are the key properties of 3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide?

3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide has a molecular weight of 667.91 g/mol, XLogP of 8.20, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide is sourced from PubChem (CID 20657477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).