ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate

C14H22N2O3S — CID 116697900

IUPACethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N(C)C(C)C(C)(C)C)cs1
InChIInChI=1S/C14H22N2O3S/c1-7-19-13(18)11-15-10(8-20-11)12(17)16(6)9(2)14(3,4)5/h8-9H,7H2,1-6H3
InChIKeyVROMGKSOXRSOBH-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.83
Rot. Bonds4

About ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate

ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate (PubChem CID 116697900) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate
PubChem CID116697900
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nameethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N(C)C(C)C(C)(C)C)cs1
InChIInChI=1S/C14H22N2O3S/c1-7-19-13(18)11-15-10(8-20-11)12(17)16(6)9(2)14(3,4)5/h8-9H,7H2,1-6H3
InChIKeyVROMGKSOXRSOBH-UHFFFAOYSA-N
XLogP2.83
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[1-hydroxypropan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698241
ethyl 4-[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697864
ethyl 4-[2-ethoxyethyl(ethyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698032
ethyl 4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697872
ethyl 4-[2-cyanoethyl(2-methylpropyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697911
ethyl 4-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698056
ethyl 4-tert-butyl-1,3-thiazole-2-carboxylate
CID 21075145
ethyl 4-[ethyl(pyridin-4-yl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 106936633
ethyl 4-[(3-hydroxyphenyl)-methylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 107737504
ethyl 4-[cyclobutylmethyl(ethyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 107400437
ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate
CID 143401318
ethyl 4-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylate
CID 121302206

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate (CID 116697900) is ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)N(C)C(C)C(C)(C)C)cs1.
What is the InChIKey of ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate?
The InChIKey is VROMGKSOXRSOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-7-19-13(18)11-15-10(8-20-11)12(17)16(6)9(2)14(3,4)5/h8-9H,7H2,1-6H3.
What are the key properties of ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 116697900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).