3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide

C21H25N5O3S — CID 55767126

About 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide

3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide (PubChem CID 55767126) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
• PubChem CID: 55767126
• Molecular Formula: C21H25N5O3S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.17
• IUPAC Name: 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
• SMILES: Cc1nc(COc2cccc(C(=O)NCCCn3nc4n(c3=O)CCCC4)c2)cs1
• InChI: InChI=1S/C21H25N5O3S/c1-15-23-17(14-30-15)13-29-18-7-4-6-16(12-18)20(27)22-9-5-11-26-21(28)25-10-3-2-8-19(25)24-26/h4,6-7,12,14H,2-3,5,8-11,13H2,1H3,(H,22,27)
• InChIKey: VPPRQSTUXCWNGM-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide?

The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide (CID 55767126) is 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide.

What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide?

The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide is Cc1nc(COc2cccc(C(=O)NCCCn3nc4n(c3=O)CCCC4)c2)cs1.

What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide?

The InChIKey is VPPRQSTUXCWNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-15-23-17(14-30-15)13-29-18-7-4-6-16(12-18)20(27)22-9-5-11-26-21(28)25-10-3-2-8-19(25)24-26/h4,6-7,12,14H,2-3,5,8-11,13H2,1H3,(H,22,27).

What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide?

3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide has a molecular weight of 427.53 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide is sourced from PubChem (CID 55767126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).