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

C35H43N3O3S2 — CID 20657504

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

4-[2-amino-1-(1,2-benzothiazol-3-yl)-2-oxoethyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide (PubChem CID 20657504) has the molecular formula C35H43N3O3S2 and a molecular weight of 617.88 g/mol. Its IUPAC name is 4-[2-amino-1-(1,2-benzothiazol-3-yl)-2-oxoethyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-amino-1-(1,2-benzothiazol-3-yl)-2-oxoethyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide
• PubChem CID: 20657504
• Molecular Formula: C35H43N3O3S2
• Molecular Weight: 617.88 g/mol
• Exact Mass: 617.27
• IUPAC Name: 4-[2-amino-1-(1,2-benzothiazol-3-yl)-2-oxoethyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide
• SMILES: CCC(C)(C)c1ccc(OCCCNC(=O)c2ccc(SC(C(N)=O)c3nsc4ccccc34)cc2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C35H43N3O3S2/c1-7-34(3,4)24-16-19-28(27(22-24)35(5,6)8-2)41-21-11-20-37-33(40)23-14-17-25(18-15-23)42-31(32(36)39)30-26-12-9-10-13-29(26)43-38-30/h9-10,12-19,22,31H,7-8,11,20-21H2,1-6H3,(H2,36,39)(H,37,40)
• InChIKey: MYFPHYFIGAFMOU-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.88
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
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-[2-amino-1-(1,2-benzothiazol-3-yl)-2-oxoethyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide?

The IUPAC name of 4-[2-amino-1-(1,2-benzothiazol-3-yl)-2-oxoethyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide (CID 20657504) is 4-[2-amino-1-(1,2-benzothiazol-3-yl)-2-oxoethyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide.

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

The canonical SMILES for 4-[2-amino-1-(1,2-benzothiazol-3-yl)-2-oxoethyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide is CCC(C)(C)c1ccc(OCCCNC(=O)c2ccc(SC(C(N)=O)c3nsc4ccccc34)cc2)c(C(C)(C)CC)c1.

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

The InChIKey is MYFPHYFIGAFMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O3S2/c1-7-34(3,4)24-16-19-28(27(22-24)35(5,6)8-2)41-21-11-20-37-33(40)23-14-17-25(18-15-23)42-31(32(36)39)30-26-12-9-10-13-29(26)43-38-30/h9-10,12-19,22,31H,7-8,11,20-21H2,1-6H3,(H2,36,39)(H,37,40).

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

4-[2-amino-1-(1,2-benzothiazol-3-yl)-2-oxoethyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide has a molecular weight of 617.88 g/mol, XLogP of 8.19, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-1-(1,2-benzothiazol-3-yl)-2-oxoethyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide is sourced from PubChem (CID 20657504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).