N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide

C21H15ClN6OS2 — CID 23914760

About N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (PubChem CID 23914760) has the molecular formula C21H15ClN6OS2 and a molecular weight of 466.98 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.

Molecular Properties

• Compound Name: N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
• PubChem CID: 23914760
• Molecular Formula: C21H15ClN6OS2
• Molecular Weight: 466.98 g/mol
• Exact Mass: 466.04
• IUPAC Name: N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
• SMILES: CC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1nc(-c2ccccc2Cl)cs1
• InChI: InChI=1S/C21H15ClN6OS2/c1-11(19(29)26-20-24-16(10-30-20)12-6-2-4-8-14(12)22)31-21-25-18-17(27-28-21)13-7-3-5-9-15(13)23-18/h2-11H,1H3,(H,23,25,28)(H,24,26,29)
• InChIKey: PEVRXXDDJTYWNS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.98
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

The IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (CID 23914760) is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.

What is the SMILES notation for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

The canonical SMILES for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is CC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1nc(-c2ccccc2Cl)cs1.

What is the InChIKey of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

The InChIKey is PEVRXXDDJTYWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6OS2/c1-11(19(29)26-20-24-16(10-30-20)12-6-2-4-8-14(12)22)31-21-25-18-17(27-28-21)13-7-3-5-9-15(13)23-18/h2-11H,1H3,(H,23,25,28)(H,24,26,29).

What are the key properties of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide has a molecular weight of 466.98 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is sourced from PubChem (CID 23914760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).