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

C23H25N5O3S2 — CID 55867404

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

3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-benzofuran-2-carboxamide (PubChem CID 55867404) has the molecular formula C23H25N5O3S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-benzofuran-2-carboxamide
• PubChem CID: 55867404
• Molecular Formula: C23H25N5O3S2
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.14
• IUPAC Name: 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1csc(SCc2c(C(=O)NCCCn3nc4n(c3=O)CCCC4)oc3ccccc23)n1
• InChI: InChI=1S/C23H25N5O3S2/c1-15-13-32-22(25-15)33-14-17-16-7-2-3-8-18(16)31-20(17)21(29)24-10-6-12-28-23(30)27-11-5-4-9-19(27)26-28/h2-3,7-8,13H,4-6,9-12,14H2,1H3,(H,24,29)
• InChIKey: GCEPHKQEQOERSW-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-benzofuran-2-carboxamide (CID 55867404) is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-benzofuran-2-carboxamide is Cc1csc(SCc2c(C(=O)NCCCn3nc4n(c3=O)CCCC4)oc3ccccc23)n1.

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

The InChIKey is GCEPHKQEQOERSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S2/c1-15-13-32-22(25-15)33-14-17-16-7-2-3-8-18(16)31-20(17)21(29)24-10-6-12-28-23(30)27-11-5-4-9-19(27)26-28/h2-3,7-8,13H,4-6,9-12,14H2,1H3,(H,24,29).

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

3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-benzofuran-2-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55867404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).