[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate

C17H16Cl2N2O5S — CID 1470311

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCC(C)[C@@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16Cl2N2O5S/c1-8(2)14(26-17(23)13-12(18)15(19)27-21-13)16(22)20-6-9-3-4-10-11(5-9)25-7-24-10/h3-5,8,14H,6-7H2,1-2H3,(H,20,22)/t14-/m1/s1
InChIKeyXAIAOEBAVMVAKH-CQSZACIVSA-N
MW431.30 g/mol
LogP3.68
Rot. Bonds6

About [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (PubChem CID 1470311) has the molecular formula C17H16Cl2N2O5S and a molecular weight of 431.30 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
PubChem CID1470311
Molecular FormulaC17H16Cl2N2O5S
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCC(C)[C@@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16Cl2N2O5S/c1-8(2)14(26-17(23)13-12(18)15(19)27-21-13)16(22)20-6-9-3-4-10-11(5-9)25-7-24-10/h3-5,8,14H,6-7H2,1-2H3,(H,20,22)/t14-/m1/s1
InChIKeyXAIAOEBAVMVAKH-CQSZACIVSA-N
XLogP3.68
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470130
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 1470008
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate
CID 7205819
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 1306650
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 1470335
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 5224305
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
CID 7928483

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (CID 1470311) is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is CC(C)[C@@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The InChIKey is XAIAOEBAVMVAKH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16Cl2N2O5S/c1-8(2)14(26-17(23)13-12(18)15(19)27-21-13)16(22)20-6-9-3-4-10-11(5-9)25-7-24-10/h3-5,8,14H,6-7H2,1-2H3,(H,20,22)/t14-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate has a molecular weight of 431.30 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 1470311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).