4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate

C12H20N2O2S — CID 63629188

IUPAC4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(CN)sc1C(=O)OC(C)CC(C)C
InChIInChI=1S/C12H20N2O2S/c1-7(2)5-8(3)16-12(15)11-9(4)14-10(6-13)17-11/h7-8H,5-6,13H2,1-4H3
InChIKeyIDEPHQCFBVYSHQ-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.50
Rot. Bonds5

About 4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate

4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 63629188) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID63629188
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(CN)sc1C(=O)OC(C)CC(C)C
InChIInChI=1S/C12H20N2O2S/c1-7(2)5-8(3)16-12(15)11-9(4)14-10(6-13)17-11/h7-8H,5-6,13H2,1-4H3
InChIKeyIDEPHQCFBVYSHQ-UHFFFAOYSA-N
XLogP2.50
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 63628843
ethyl 2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15642023
ethyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate
CID 70144784
ethyl 2-(1-aminoethyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 146082192
ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate
CID 142196617
2-(aminomethyl)-N-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide
CID 82117272
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215
methyl 4-methyl-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylate
CID 80569705
2-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]-N-propan-2-ylacetamide
CID 82115304
ethyl 2-[(3-amino-2-methylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974660
ethyl 2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 68982830
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 63629188) is 4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(CN)sc1C(=O)OC(C)CC(C)C.
What is the InChIKey of 4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IDEPHQCFBVYSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-7(2)5-8(3)16-12(15)11-9(4)14-10(6-13)17-11/h7-8H,5-6,13H2,1-4H3.
What are the key properties of 4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate?
4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 256.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 63629188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).