ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate

C14H24N2O2S — CID 116526761

IUPACethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCCCCC(C)Nc1nc(C(=O)OCC)c(C)s1
InChIInChI=1S/C14H24N2O2S/c1-5-7-8-9-10(3)15-14-16-12(11(4)19-14)13(17)18-6-2/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeyIMQNLXHZJZFOQV-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.01
Rot. Bonds8

About ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 116526761) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID116526761
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Nameethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCCCCC(C)Nc1nc(C(=O)OCC)c(C)s1
InChIInChI=1S/C14H24N2O2S/c1-5-7-8-9-10(3)15-14-16-12(11(4)19-14)13(17)18-6-2/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeyIMQNLXHZJZFOQV-UHFFFAOYSA-N
XLogP4.01
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527146
ethyl 2-[1-(diethylamino)propan-2-ylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526669
ethyl 2-[(1-amino-1-oxopropan-2-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526523
5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 115424136
methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 54955467
ethyl 5-methyl-2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 116527076
ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526620
ethyl 5-methyl-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate
CID 106044664
ethyl 2-(tert-butylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526343
2-(hexan-2-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570104
methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate
CID 113307344
ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526394

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate (CID 116526761) is ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate is CCCCCC(C)Nc1nc(C(=O)OCC)c(C)s1.
What is the InChIKey of ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is IMQNLXHZJZFOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-5-7-8-9-10(3)15-14-16-12(11(4)19-14)13(17)18-6-2/h10H,5-9H2,1-4H3,(H,15,16).
What are the key properties of ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 284.43 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116526761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).