4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C19H22ClN7O2S2 — CID 17019353

About 4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 17019353) has the molecular formula C19H22ClN7O2S2 and a molecular weight of 480.02 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 17019353
• Molecular Formula: C19H22ClN7O2S2
• Molecular Weight: 480.02 g/mol
• Exact Mass: 479.10
• IUPAC Name: 4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CC(C)c1nnc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)cc3)n2C)s1
• InChI: InChI=1S/C19H22ClN7O2S2/c1-11(2)17-24-25-18(31-17)22-15(28)10-30-19-26-23-14(27(19)3)8-9-21-16(29)12-4-6-13(20)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,21,29)(H,22,25,28)
• InChIKey: SQFIXPWRFUWEHP-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.02
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 17019353) is 4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CC(C)c1nnc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)cc3)n2C)s1.

What is the InChIKey of 4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is SQFIXPWRFUWEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O2S2/c1-11(2)17-24-25-18(31-17)22-15(28)10-30-19-26-23-14(27(19)3)8-9-21-16(29)12-4-6-13(20)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,21,29)(H,22,25,28).

What are the key properties of 4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 480.02 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 17019353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).