2-ethylsulfanyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

C21H22N4O3S2 — CID 17193614

About 2-ethylsulfanyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

2-ethylsulfanyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17193614) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-ethylsulfanyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 17193614
• Molecular Formula: C21H22N4O3S2
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.11
• IUPAC Name: 2-ethylsulfanyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCSc1ccccc1C(=O)Nc1nnc(CCNC(=O)c2cccc(OC)c2)s1
• InChI: InChI=1S/C21H22N4O3S2/c1-3-29-17-10-5-4-9-16(17)20(27)23-21-25-24-18(30-21)11-12-22-19(26)14-7-6-8-15(13-14)28-2/h4-10,13H,3,11-12H2,1-2H3,(H,22,26)(H,23,25,27)
• InChIKey: QVOBXHPPUQCRRA-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-ethylsulfanyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 17193614) is 2-ethylsulfanyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 2-ethylsulfanyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is CCSc1ccccc1C(=O)Nc1nnc(CCNC(=O)c2cccc(OC)c2)s1.

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

The InChIKey is QVOBXHPPUQCRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-3-29-17-10-5-4-9-16(17)20(27)23-21-25-24-18(30-21)11-12-22-19(26)14-7-6-8-15(13-14)28-2/h4-10,13H,3,11-12H2,1-2H3,(H,22,26)(H,23,25,27).

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

2-ethylsulfanyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 442.57 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17193614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).