5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid

C13H16N4O3S — CID 119234517

IUPAC5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILESCn1cc(-c2nc(C(=O)NCCCCC(=O)O)cs2)cn1
InChIInChI=1S/C13H16N4O3S/c1-17-7-9(6-15-17)13-16-10(8-21-13)12(20)14-5-3-2-4-11(18)19/h6-8H,2-5H2,1H3,(H,14,20)(H,18,19)
InChIKeyCMWOKEDKZWRYKA-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.53
Rot. Bonds7

About 5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid

5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid (PubChem CID 119234517) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
PubChem CID119234517
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILESCn1cc(-c2nc(C(=O)NCCCCC(=O)O)cs2)cn1
InChIInChI=1S/C13H16N4O3S/c1-17-7-9(6-15-17)13-16-10(8-21-13)12(20)14-5-3-2-4-11(18)19/h6-8H,2-5H2,1H3,(H,14,20)(H,18,19)
InChIKeyCMWOKEDKZWRYKA-UHFFFAOYSA-N
XLogP1.53
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 78887275
N-(2-hydroxy-2,3-dimethylbutyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 111484287
5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563
2-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119187518
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802
N-[2-(3-methoxyphenoxy)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55792234
6-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220220
6-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119220176
4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 43355092
N-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 111441960
N-(4-hydroxycyclohexyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 75361451
6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119219951

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid (CID 119234517) is 5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid is Cn1cc(-c2nc(C(=O)NCCCCC(=O)O)cs2)cn1.
What is the InChIKey of 5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is CMWOKEDKZWRYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-17-7-9(6-15-17)13-16-10(8-21-13)12(20)14-5-3-2-4-11(18)19/h6-8H,2-5H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119234517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).