N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide

C23H20ClN5OS2 — CID 46304138

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide (PubChem CID 46304138) has the molecular formula C23H20ClN5OS2 and a molecular weight of 482.03 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
• PubChem CID: 46304138
• Molecular Formula: C23H20ClN5OS2
• Molecular Weight: 482.03 g/mol
• Exact Mass: 481.08
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
• SMILES: CCC(Sc1nnc2cc(C)c3cccc(C)c3n12)C(=O)Nc1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C23H20ClN5OS2/c1-4-17(21(30)26-22-25-16-9-8-14(24)11-18(16)31-22)32-23-28-27-19-10-13(3)15-7-5-6-12(2)20(15)29(19)23/h5-11,17H,4H2,1-3H3,(H,25,26,30)
• InChIKey: KHLBJAMPWAJCEJ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.03
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide (CID 46304138) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide.

What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide is CCC(Sc1nnc2cc(C)c3cccc(C)c3n12)C(=O)Nc1nc2ccc(Cl)cc2s1.

What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?

The InChIKey is KHLBJAMPWAJCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5OS2/c1-4-17(21(30)26-22-25-16-9-8-14(24)11-18(16)31-22)32-23-28-27-19-10-13(3)15-7-5-6-12(2)20(15)29(19)23/h5-11,17H,4H2,1-3H3,(H,25,26,30).

What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide?

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide has a molecular weight of 482.03 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide is sourced from PubChem (CID 46304138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).