2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate

C14H18N2O3S — CID 82363233

IUPAC2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate
SMILESC#CCCC(=O)Nc1nc(C)c(C(=O)OCC(C)C)s1
InChIInChI=1S/C14H18N2O3S/c1-5-6-7-11(17)16-14-15-10(4)12(20-14)13(18)19-8-9(2)3/h1,9H,6-8H2,2-4H3,(H,15,16,17)
InChIKeyMAOAHVGMRLAXRD-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.62
Rot. Bonds6

About 2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate

2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate (PubChem CID 82363233) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate
PubChem CID82363233
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate
SMILESC#CCCC(=O)Nc1nc(C)c(C(=O)OCC(C)C)s1
InChIInChI=1S/C14H18N2O3S/c1-5-6-7-11(17)16-14-15-10(4)12(20-14)13(18)19-8-9(2)3/h1,9H,6-8H2,2-4H3,(H,15,16,17)
InChIKeyMAOAHVGMRLAXRD-UHFFFAOYSA-N
XLogP2.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate
CID 110443163
2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3349096
2-methylpropyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate
CID 110444825
2-methylpropyl 4-methyl-2-[[2-(5-methyl-1-benzofuran-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18861142
2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 23410765
2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6624769
2-methylpropyl 4-methyl-2-[3-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]-1,3-thiazole-5-carboxylate
CID 39764131
2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 18861056
2-methylpropyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate
CID 108784887
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108808756
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate (CID 82363233) is 2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate is C#CCCC(=O)Nc1nc(C)c(C(=O)OCC(C)C)s1.
What is the InChIKey of 2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is MAOAHVGMRLAXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-5-6-7-11(17)16-14-15-10(4)12(20-14)13(18)19-8-9(2)3/h1,9H,6-8H2,2-4H3,(H,15,16,17).
What are the key properties of 2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate?
2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 82363233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).