3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C19H20Cl2N6O2S2 — CID 3894381

About 3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 3894381) has the molecular formula C19H20Cl2N6O2S2 and a molecular weight of 499.45 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 3894381
• Molecular Formula: C19H20Cl2N6O2S2
• Molecular Weight: 499.45 g/mol
• Exact Mass: 498.05
• IUPAC Name: 3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nc(C)cs1
• InChI: InChI=1S/C19H20Cl2N6O2S2/c1-3-27-15(6-7-22-17(29)12-4-5-13(20)14(21)8-12)25-26-19(27)31-10-16(28)24-18-23-11(2)9-30-18/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,22,29)(H,23,24,28)
• InChIKey: IFSLZUDXFARJTD-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.45
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 3894381) is 3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nc(C)cs1.

What is the InChIKey of 3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is IFSLZUDXFARJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O2S2/c1-3-27-15(6-7-22-17(29)12-4-5-13(20)14(21)8-12)25-26-19(27)31-10-16(28)24-18-23-11(2)9-30-18/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,22,29)(H,23,24,28).

What are the key properties of 3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 499.45 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 3894381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).