N-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide

C22H39N3O2S — CID 3910929

IUPACN-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)c1csc(CN(CC(C)C)C(=O)CC(C)CC(C)(C)C)n1
InChIInChI=1S/C22H39N3O2S/c1-15(2)11-23-21(27)18-14-28-19(24-18)13-25(12-16(3)4)20(26)9-17(5)10-22(6,7)8/h14-17H,9-13H2,1-8H3,(H,23,27)
InChIKeyYFIZMMPMNZFIQX-UHFFFAOYSA-N
MW409.64 g/mol
LogP4.98
Rot. Bonds10

About N-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide

N-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3910929) has the molecular formula C22H39N3O2S and a molecular weight of 409.64 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID3910929
Molecular FormulaC22H39N3O2S
Molecular Weight409.64 g/mol
Exact Mass409.28
IUPAC NameN-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)c1csc(CN(CC(C)C)C(=O)CC(C)CC(C)(C)C)n1
InChIInChI=1S/C22H39N3O2S/c1-15(2)11-23-21(27)18-14-28-19(24-18)13-25(12-16(3)4)20(26)9-17(5)10-22(6,7)8/h14-17H,9-13H2,1-8H3,(H,23,27)
InChIKeyYFIZMMPMNZFIQX-UHFFFAOYSA-N
XLogP4.98
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.64
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide (CID 3910929) is N-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide is CC(C)CNC(=O)c1csc(CN(CC(C)C)C(=O)CC(C)CC(C)(C)C)n1.
What is the InChIKey of N-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is YFIZMMPMNZFIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2S/c1-15(2)11-23-21(27)18-14-28-19(24-18)13-25(12-16(3)4)20(26)9-17(5)10-22(6,7)8/h14-17H,9-13H2,1-8H3,(H,23,27).
What are the key properties of N-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
N-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 409.64 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3910929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).