2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

C17H25N5O3S — CID 167940024

IUPAC2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC(C)C(=O)NC(CCC)c1cn(Cc2nc(C(=O)O)cs2)nn1
InChIInChI=1S/C17H25N5O3S/c1-4-6-11(3)16(23)19-12(7-5-2)13-8-22(21-20-13)9-15-18-14(10-26-15)17(24)25/h8,10-12H,4-7,9H2,1-3H3,(H,19,23)(H,24,25)
InChIKeyOKWVNKKIDCOGAL-UHFFFAOYSA-N
MW379.49 g/mol
LogP2.87
Rot. Bonds10

About 2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167940024) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID167940024
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC(C)C(=O)NC(CCC)c1cn(Cc2nc(C(=O)O)cs2)nn1
InChIInChI=1S/C17H25N5O3S/c1-4-6-11(3)16(23)19-12(7-5-2)13-8-22(21-20-13)9-15-18-14(10-26-15)17(24)25/h8,10-12H,4-7,9H2,1-3H3,(H,19,23)(H,24,25)
InChIKeyOKWVNKKIDCOGAL-UHFFFAOYSA-N
XLogP2.87
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 175164210
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CID 175167088
CID 175167088
CID 175167091
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CID 66378652
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CID 112735557
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CID 115460069

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 167940024) is 2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is CCCC(C)C(=O)NC(CCC)c1cn(Cc2nc(C(=O)O)cs2)nn1.
What is the InChIKey of 2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OKWVNKKIDCOGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-4-6-11(3)16(23)19-12(7-5-2)13-8-22(21-20-13)9-15-18-14(10-26-15)17(24)25/h8,10-12H,4-7,9H2,1-3H3,(H,19,23)(H,24,25).
What are the key properties of 2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 379.49 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2-methylpentanoylamino)butyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167940024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).