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

C35H41N3O2S2 — CID 20657484

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

4-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide (PubChem CID 20657484) has the molecular formula C35H41N3O2S2 and a molecular weight of 599.87 g/mol. Its IUPAC name is 4-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide
• PubChem CID: 20657484
• Molecular Formula: C35H41N3O2S2
• Molecular Weight: 599.87 g/mol
• Exact Mass: 599.26
• IUPAC Name: 4-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide
• SMILES: CCC(C)(C)c1ccc(OCCCNC(=O)c2ccc(SC(C#N)c3nc4ccccc4s3)cc2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C35H41N3O2S2/c1-7-34(3,4)25-16-19-29(27(22-25)35(5,6)8-2)40-21-11-20-37-32(39)24-14-17-26(18-15-24)41-31(23-36)33-38-28-12-9-10-13-30(28)42-33/h9-10,12-19,22,31H,7-8,11,20-21H2,1-6H3,(H,37,39)
• InChIKey: ISEYHJBRCIHWCA-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.87
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide (CID 20657484) is 4-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide.

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

The canonical SMILES for 4-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide is CCC(C)(C)c1ccc(OCCCNC(=O)c2ccc(SC(C#N)c3nc4ccccc4s3)cc2)c(C(C)(C)CC)c1.

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

The InChIKey is ISEYHJBRCIHWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O2S2/c1-7-34(3,4)25-16-19-29(27(22-25)35(5,6)8-2)40-21-11-20-37-32(39)24-14-17-26(18-15-24)41-31(23-36)33-38-28-12-9-10-13-30(28)42-33/h9-10,12-19,22,31H,7-8,11,20-21H2,1-6H3,(H,37,39).

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

4-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide has a molecular weight of 599.87 g/mol, XLogP of 9.23, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide is sourced from PubChem (CID 20657484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).