N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide

C22H19N5O2S2 — CID 55753771

About N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide

N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (PubChem CID 55753771) has the molecular formula C22H19N5O2S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• PubChem CID: 55753771
• Molecular Formula: C22H19N5O2S2
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.10
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• SMILES: COc1ccc2c(C)cc3nnc(SC(C)C(=O)Nc4nc5ccccc5s4)n3c2c1
• InChI: InChI=1S/C22H19N5O2S2/c1-12-10-19-25-26-22(27(19)17-11-14(29-3)8-9-15(12)17)30-13(2)20(28)24-21-23-16-6-4-5-7-18(16)31-21/h4-11,13H,1-3H3,(H,23,24,28)
• InChIKey: WROUGVXYBHJNOQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (CID 55753771) is N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is COc1ccc2c(C)cc3nnc(SC(C)C(=O)Nc4nc5ccccc5s4)n3c2c1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The InChIKey is WROUGVXYBHJNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S2/c1-12-10-19-25-26-22(27(19)17-11-14(29-3)8-9-15(12)17)30-13(2)20(28)24-21-23-16-6-4-5-7-18(16)31-21/h4-11,13H,1-3H3,(H,23,24,28).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide has a molecular weight of 449.56 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 55753771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).