N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide

C21H21N5O3S2 — CID 40832814

About N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide

N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide (PubChem CID 40832814) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
• PubChem CID: 40832814
• Molecular Formula: C21H21N5O3S2
• Molecular Weight: 455.57 g/mol
• Exact Mass: 455.11
• IUPAC Name: N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
• SMILES: CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(C)cc(C)c3)s2)cc1
• InChI: InChI=1S/C21H21N5O3S2/c1-12-8-13(2)10-15(9-12)19(29)24-20-25-26-21(31-20)30-11-18(28)23-17-6-4-16(5-7-17)22-14(3)27/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)(H,24,25,29)
• InChIKey: WNZOGFHRGOTBKM-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide?

The IUPAC name of N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide (CID 40832814) is N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide.

What is the SMILES notation for N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide?

The canonical SMILES for N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide is CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(C)cc(C)c3)s2)cc1.

What is the InChIKey of N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide?

The InChIKey is WNZOGFHRGOTBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-12-8-13(2)10-15(9-12)19(29)24-20-25-26-21(31-20)30-11-18(28)23-17-6-4-16(5-7-17)22-14(3)27/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)(H,24,25,29).

What are the key properties of N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide?

N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide has a molecular weight of 455.57 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide is sourced from PubChem (CID 40832814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).