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

C20H20N2O3S2 — CID 46660459

IUPAC[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccsc2)sc1C(=O)OC(C)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H20N2O3S2/c1-13-17(27-18(21-13)16-9-10-26-12-16)20(24)25-14(2)19(23)22(3)11-15-7-5-4-6-8-15/h4-10,12,14H,11H2,1-3H3
InChIKeyLTFVBMUEEPKCPR-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.38
Rot. Bonds6

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

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate (PubChem CID 46660459) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
PubChem CID46660459
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccsc2)sc1C(=O)OC(C)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H20N2O3S2/c1-13-17(27-18(21-13)16-9-10-26-12-16)20(24)25-14(2)19(23)22(3)11-15-7-5-4-6-8-15/h4-10,12,14H,11H2,1-3H3
InChIKeyLTFVBMUEEPKCPR-UHFFFAOYSA-N
XLogP4.38
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721172
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 55427977
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959941
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46660296
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 42885902
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 46826981
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824912
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 55426584
N-benzyl-N,4-dimethyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 39080833
N,4-dimethyl-N-phenyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 46666940
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838034
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46544820

Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate (CID 46660459) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccsc2)sc1C(=O)OC(C)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
The InChIKey is LTFVBMUEEPKCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-13-17(27-18(21-13)16-9-10-26-12-16)20(24)25-14(2)19(23)22(3)11-15-7-5-4-6-8-15/h4-10,12,14H,11H2,1-3H3.
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate has a molecular weight of 400.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46660459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).