N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide

C23H18N4O2S3 — CID 112786193

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide (PubChem CID 112786193) has the molecular formula C23H18N4O2S3 and a molecular weight of 478.62 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
• PubChem CID: 112786193
• Molecular Formula: C23H18N4O2S3
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.06
• IUPAC Name: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)C(C)Sc4nnc(-c5cccs5)o4)cc3)sc2c1
• InChI: InChI=1S/C23H18N4O2S3/c1-13-5-10-17-19(12-13)32-22(25-17)15-6-8-16(9-7-15)24-20(28)14(2)31-23-27-26-21(29-23)18-4-3-11-30-18/h3-12,14H,1-2H3,(H,24,28)
• InChIKey: ZZNOJJSITUMAPU-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?

The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide (CID 112786193) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide.

What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?

The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide is Cc1ccc2nc(-c3ccc(NC(=O)C(C)Sc4nnc(-c5cccs5)o4)cc3)sc2c1.

What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?

The InChIKey is ZZNOJJSITUMAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S3/c1-13-5-10-17-19(12-13)32-22(25-17)15-6-8-16(9-7-15)24-20(28)14(2)31-23-27-26-21(29-23)18-4-3-11-30-18/h3-12,14H,1-2H3,(H,24,28).

What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 478.62 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 112786193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).