N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide

C20H22F2N6O2S2 — CID 67170257

About N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide

N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 67170257) has the molecular formula C20H22F2N6O2S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 67170257
• Molecular Formula: C20H22F2N6O2S2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.12
• IUPAC Name: N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1nc(-c2csc(SCC(=O)NCC3CN(Cc4ccc(F)c(F)c4)CCO3)n2)n[nH]1
• InChI: InChI=1S/C20H22F2N6O2S2/c1-12-24-19(27-26-12)17-10-31-20(25-17)32-11-18(29)23-7-14-9-28(4-5-30-14)8-13-2-3-15(21)16(22)6-13/h2-3,6,10,14H,4-5,7-9,11H2,1H3,(H,23,29)(H,24,26,27)
• InChIKey: SPSNRRXOARQVSY-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 67170257) is N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide is Cc1nc(-c2csc(SCC(=O)NCC3CN(Cc4ccc(F)c(F)c4)CCO3)n2)n[nH]1.

What is the InChIKey of N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide?

The InChIKey is SPSNRRXOARQVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O2S2/c1-12-24-19(27-26-12)17-10-31-20(25-17)32-11-18(29)23-7-14-9-28(4-5-30-14)8-13-2-3-15(21)16(22)6-13/h2-3,6,10,14H,4-5,7-9,11H2,1H3,(H,23,29)(H,24,26,27).

What are the key properties of N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide?

N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 480.57 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 67170257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).