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

C22H39N3O2S — CID 3260446

IUPACN-butyl-2-[[butyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(CN(CCCC)C(=O)CC(C)CC(C)(C)C)n1
InChIInChI=1S/C22H39N3O2S/c1-7-9-11-23-21(27)18-16-28-19(24-18)15-25(12-10-8-2)20(26)13-17(3)14-22(4,5)6/h16-17H,7-15H2,1-6H3,(H,23,27)
InChIKeyCWZCPFZXAFETCJ-UHFFFAOYSA-N
MW409.64 g/mol
LogP5.26
Rot. Bonds12

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

N-butyl-2-[[butyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3260446) has the molecular formula C22H39N3O2S and a molecular weight of 409.64 g/mol. Its IUPAC name is N-butyl-2-[[butyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[[butyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID3260446
Molecular FormulaC22H39N3O2S
Molecular Weight409.64 g/mol
Exact Mass409.28
IUPAC NameN-butyl-2-[[butyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCCNC(=O)c1csc(CN(CCCC)C(=O)CC(C)CC(C)(C)C)n1
InChIInChI=1S/C22H39N3O2S/c1-7-9-11-23-21(27)18-16-28-19(24-18)15-25(12-10-8-2)20(26)13-17(3)14-22(4,5)6/h16-17H,7-15H2,1-6H3,(H,23,27)
InChIKeyCWZCPFZXAFETCJ-UHFFFAOYSA-N
XLogP5.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[butyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-butyl-2-[[butyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide (CID 3260446) is N-butyl-2-[[butyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-[[butyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-butyl-2-[[butyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide is CCCCNC(=O)c1csc(CN(CCCC)C(=O)CC(C)CC(C)(C)C)n1.
What is the InChIKey of N-butyl-2-[[butyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CWZCPFZXAFETCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2S/c1-7-9-11-23-21(27)18-16-28-19(24-18)15-25(12-10-8-2)20(26)13-17(3)14-22(4,5)6/h16-17H,7-15H2,1-6H3,(H,23,27).
What are the key properties of N-butyl-2-[[butyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide?
N-butyl-2-[[butyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 409.64 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[butyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3260446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).