[1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate

C16H20N2O3S2 — CID 43015344

IUPAC[1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccs2)sc1C(=O)OC(C)C(=O)NC(C)(C)C
InChIInChI=1S/C16H20N2O3S2/c1-9-12(23-14(17-9)11-7-6-8-22-11)15(20)21-10(2)13(19)18-16(3,4)5/h6-8,10H,1-5H3,(H,18,19)
InChIKeyBWMKBJIRFAXEAS-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.64
Rot. Bonds4

About [1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate

[1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 43015344) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
PubChem CID43015344
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Name[1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccs2)sc1C(=O)OC(C)C(=O)NC(C)(C)C
InChIInChI=1S/C16H20N2O3S2/c1-9-12(23-14(17-9)11-7-6-8-22-11)15(20)21-10(2)13(19)18-16(3,4)5/h6-8,10H,1-5H3,(H,18,19)
InChIKeyBWMKBJIRFAXEAS-UHFFFAOYSA-N
XLogP3.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(ethylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 18199433
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 46825687
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 103895328
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998513
(4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 7668495
N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 110002956
N'-[2-(4-ethoxyphenoxy)propanoyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide
CID 43017306
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 55391741
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 46608507
4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbothioamide
CID 82427273
2,2-dimethyl-1-[4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 134021640
4-methyl-2-thiophen-2-yl-N-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxamide
CID 81341188

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate (CID 43015344) is [1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2cccs2)sc1C(=O)OC(C)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is BWMKBJIRFAXEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-9-12(23-14(17-9)11-7-6-8-22-11)15(20)21-10(2)13(19)18-16(3,4)5/h6-8,10H,1-5H3,(H,18,19).
What are the key properties of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 43015344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).