2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide

C24H27N7O3S2 — CID 135397680

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 135397680) has the molecular formula C24H27N7O3S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 135397680
• Molecular Formula: C24H27N7O3S2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.16
• IUPAC Name: 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: COCCn1cc(COc2cccc(Cc3cnc(NC(=O)CSc4nc(C)cc(C)n4)s3)c2)nn1
• InChI: InChI=1S/C24H27N7O3S2/c1-16-9-17(2)27-24(26-16)35-15-22(32)28-23-25-12-21(36-23)11-18-5-4-6-20(10-18)34-14-19-13-31(30-29-19)7-8-33-3/h4-6,9-10,12-13H,7-8,11,14-15H2,1-3H3,(H,25,28,32)
• InChIKey: MAUGCLAAQLDMTD-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide (CID 135397680) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide is COCCn1cc(COc2cccc(Cc3cnc(NC(=O)CSc4nc(C)cc(C)n4)s3)c2)nn1.

What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is MAUGCLAAQLDMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3S2/c1-16-9-17(2)27-24(26-16)35-15-22(32)28-23-25-12-21(36-23)11-18-5-4-6-20(10-18)34-14-19-13-31(30-29-19)7-8-33-3/h4-6,9-10,12-13H,7-8,11,14-15H2,1-3H3,(H,25,28,32).

What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide?

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 525.66 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 135397680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).