N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide

C23H20N6O3S4 — CID 20994654

About N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide

N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide (PubChem CID 20994654) has the molecular formula C23H20N6O3S4 and a molecular weight of 556.72 g/mol. Its IUPAC name is N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide
• PubChem CID: 20994654
• Molecular Formula: C23H20N6O3S4
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.05
• IUPAC Name: N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide
• SMILES: CCSc1nnc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(=O)c3ccc(C)cc3)s2)s1
• InChI: InChI=1S/C23H20N6O3S4/c1-3-33-22-28-26-20(35-22)24-17(30)12-34-23-29-27-21(36-23)25-19(32)16-7-5-4-6-15(16)18(31)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3,(H,24,26,30)(H,25,27,32)
• InChIKey: GBJRWHKYCYKELS-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 126.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.72
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide?

The IUPAC name of N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide (CID 20994654) is N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide.

What is the SMILES notation for N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide?

The canonical SMILES for N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide is CCSc1nnc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(=O)c3ccc(C)cc3)s2)s1.

What is the InChIKey of N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide?

The InChIKey is GBJRWHKYCYKELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S4/c1-3-33-22-28-26-20(35-22)24-17(30)12-34-23-29-27-21(36-23)25-19(32)16-7-5-4-6-15(16)18(31)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3,(H,24,26,30)(H,25,27,32).

What are the key properties of N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide?

N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide has a molecular weight of 556.72 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methylbenzoyl)benzamide is sourced from PubChem (CID 20994654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).