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

C34H38N8O4S2 — CID 177374103

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccc(OCCN6CCOCC6)cc5)nn4)c3)s2)n1
InChIInChI=1S/C34H38N8O4S2/c1-24-16-25(2)37-34(36-24)47-23-32(43)38-33-35-19-31(48-33)18-27-4-3-5-30(17-27)46-22-28-21-42(40-39-28)20-26-6-8-29(9-7-26)45-15-12-41-10-13-44-14-11-41/h3-9,16-17,19,21H,10-15,18,20,22-23H2,1-2H3,(H,35,38,43)
InChIKeyCTNBHQJETORMIL-UHFFFAOYSA-N
MW686.86 g/mol
LogP4.80
Rot. Bonds15

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

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 177374103) has the molecular formula C34H38N8O4S2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID177374103
Molecular FormulaC34H38N8O4S2
Molecular Weight686.86 g/mol
Exact Mass686.25
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccc(OCCN6CCOCC6)cc5)nn4)c3)s2)n1
InChIInChI=1S/C34H38N8O4S2/c1-24-16-25(2)37-34(36-24)47-23-32(43)38-33-35-19-31(48-33)18-27-4-3-5-30(17-27)46-22-28-21-42(40-39-28)20-26-6-8-29(9-7-26)45-15-12-41-10-13-44-14-11-41/h3-9,16-17,19,21H,10-15,18,20,22-23H2,1-2H3,(H,35,38,43)
InChIKeyCTNBHQJETORMIL-UHFFFAOYSA-N
XLogP4.80
TPSA129.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]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-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide (CID 177374103) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]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-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]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-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide is Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccc(OCCN6CCOCC6)cc5)nn4)c3)s2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is CTNBHQJETORMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O4S2/c1-24-16-25(2)37-34(36-24)47-23-32(43)38-33-35-19-31(48-33)18-27-4-3-5-30(17-27)46-22-28-21-42(40-39-28)20-26-6-8-29(9-7-26)45-15-12-41-10-13-44-14-11-41/h3-9,16-17,19,21H,10-15,18,20,22-23H2,1-2H3,(H,35,38,43).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 686.86 g/mol, XLogP of 4.80, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 177374103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).