2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide

C23H27N5O2S2 — CID 19726596

About 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide

2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 19726596) has the molecular formula C23H27N5O2S2 and a molecular weight of 469.64 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 19726596
• Molecular Formula: C23H27N5O2S2
• Molecular Weight: 469.64 g/mol
• Exact Mass: 469.16
• IUPAC Name: 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: Cc1ccc(-c2csc(NC(=O)CSc3nnc(C4CC4)n3CC3CCCO3)n2)cc1C
• InChI: InChI=1S/C23H27N5O2S2/c1-14-5-6-17(10-15(14)2)19-12-31-22(24-19)25-20(29)13-32-23-27-26-21(16-7-8-16)28(23)11-18-4-3-9-30-18/h5-6,10,12,16,18H,3-4,7-9,11,13H2,1-2H3,(H,24,25,29)
• InChIKey: DOXBJVSAGUJPFY-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide (CID 19726596) is 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide is Cc1ccc(-c2csc(NC(=O)CSc3nnc(C4CC4)n3CC3CCCO3)n2)cc1C.

What is the InChIKey of 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide?

The InChIKey is DOXBJVSAGUJPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S2/c1-14-5-6-17(10-15(14)2)19-12-31-22(24-19)25-20(29)13-32-23-27-26-21(16-7-8-16)28(23)11-18-4-3-9-30-18/h5-6,10,12,16,18H,3-4,7-9,11,13H2,1-2H3,(H,24,25,29).

What are the key properties of 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide?

2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 469.64 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 19726596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).