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

C25H22N6O3S2 — CID 46304191

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

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 46304191) has the molecular formula C25H22N6O3S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
• PubChem CID: 46304191
• Molecular Formula: C25H22N6O3S2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.12
• IUPAC Name: 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
• SMILES: CCC(Sc1nnc2cc(C)c3cccc(C)c3n12)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C25H22N6O3S2/c1-4-20(23(32)27-24-26-19(13-35-24)16-8-6-9-17(12-16)31(33)34)36-25-29-28-21-11-15(3)18-10-5-7-14(2)22(18)30(21)25/h5-13,20H,4H2,1-3H3,(H,26,27,32)
• InChIKey: YYKSGMMXTGZXMR-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 115.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide (CID 46304191) is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide.

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

The canonical SMILES for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide is CCC(Sc1nnc2cc(C)c3cccc(C)c3n12)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

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

The InChIKey is YYKSGMMXTGZXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S2/c1-4-20(23(32)27-24-26-19(13-35-24)16-8-6-9-17(12-16)31(33)34)36-25-29-28-21-11-15(3)18-10-5-7-14(2)22(18)30(21)25/h5-13,20H,4H2,1-3H3,(H,26,27,32).

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

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 518.62 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 46304191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).