4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide

C27H27N5O3S2 — CID 23876822

About 4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide

4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide (PubChem CID 23876822) has the molecular formula C27H27N5O3S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
• PubChem CID: 23876822
• Molecular Formula: C27H27N5O3S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.16
• IUPAC Name: 4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
• SMILES: CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(Nc4ccc(C)c(C)c4)s3)cc2)cc1
• InChI: InChI=1S/C27H27N5O3S2/c1-4-35-23-13-11-21(12-14-23)29-25(34)19-6-9-20(10-7-19)28-24(33)16-36-27-32-31-26(37-27)30-22-8-5-17(2)18(3)15-22/h5-15H,4,16H2,1-3H3,(H,28,33)(H,29,34)(H,30,31)
• InChIKey: YMDDVMCKPKHVOQ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide (CID 23876822) is 4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide.

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

The canonical SMILES for 4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide is CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(Nc4ccc(C)c(C)c4)s3)cc2)cc1.

What is the InChIKey of 4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide?

The InChIKey is YMDDVMCKPKHVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S2/c1-4-35-23-13-11-21(12-14-23)29-25(34)19-6-9-20(10-7-19)28-24(33)16-36-27-32-31-26(37-27)30-22-8-5-17(2)18(3)15-22/h5-15H,4,16H2,1-3H3,(H,28,33)(H,29,34)(H,30,31).

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

4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide has a molecular weight of 533.68 g/mol, XLogP of 6.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide is sourced from PubChem (CID 23876822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).