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

C12H20N2O2S — CID 113458065

IUPACethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1NC(C)C(C)(C)C
InChIInChI=1S/C12H20N2O2S/c1-6-16-11(15)9-10(17-7-13-9)14-8(2)12(3,4)5/h7-8,14H,6H2,1-5H3
InChIKeyLCFKUPIGXSFUTH-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.17
Rot. Bonds4

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

ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate (PubChem CID 113458065) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate
PubChem CID113458065
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Nameethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1NC(C)C(C)(C)C
InChIInChI=1S/C12H20N2O2S/c1-6-16-11(15)9-10(17-7-13-9)14-8(2)12(3,4)5/h7-8,14H,6H2,1-5H3
InChIKeyLCFKUPIGXSFUTH-UHFFFAOYSA-N
XLogP3.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[[(1S)-1-phenylethyl]amino]-1,3-thiazole-4-carboxylate
CID 129370103
ethyl 5-(2,2-dimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 103465035
ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
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ethyl 5-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-1,3-thiazole-4-carboxylate
CID 106279442
ethyl 5-benzamido-1,3-thiazole-4-carboxylate
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ethyl 5-(2-cyclobutylethylamino)-1,3-thiazole-4-carboxylate
CID 113479412
ethyl 5-[2-(1-methylpiperidin-4-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 114516767
ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate
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ethyl 5-[2-(1H-imidazol-5-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 65232051
ethyl 5-hydrazinyl-1,3-thiazole-4-carboxylate;2-ethyl-5-hydrazinyl-1,3-thiazole-4-carboxylic acid
CID 68612130
ethyl 5-(thiolan-3-ylamino)-1,3-thiazole-4-carboxylate
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ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864489

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate (CID 113458065) is ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1NC(C)C(C)(C)C.
What is the InChIKey of ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is LCFKUPIGXSFUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-6-16-11(15)9-10(17-7-13-9)14-8(2)12(3,4)5/h7-8,14H,6H2,1-5H3.
What are the key properties of ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate?
ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 256.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113458065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).