methyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate

C12H17N3O2S — CID 80570951

IUPACmethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N(CCC#N)CC(C)C)s1
InChIInChI=1S/C12H17N3O2S/c1-9(2)8-15(6-4-5-13)12-14-7-10(18-12)11(16)17-3/h7,9H,4,6,8H2,1-3H3
InChIKeyWMQBOLOPYQIUPJ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.31
Rot. Bonds6

About methyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate

methyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 80570951) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID80570951
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Namemethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N(CCC#N)CC(C)C)s1
InChIInChI=1S/C12H17N3O2S/c1-9(2)8-15(6-4-5-13)12-14-7-10(18-12)11(16)17-3/h7,9H,4,6,8H2,1-3H3
InChIKeyWMQBOLOPYQIUPJ-UHFFFAOYSA-N
XLogP2.31
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 80572816
methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575232
ethyl 2-[2-cyanoethyl(2-methylpropyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526587
methyl 5-amino-6-[2-cyanoethyl(2-methylpropyl)amino]pyridine-2-carboxylate
CID 114406141
2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570410
1-[2-[bis(3-methylbutyl)amino]-1,3-thiazol-5-yl]ethanone
CID 114011277
methyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate
CID 170474874
5-[2-cyanoethyl(2-methylpropyl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62088482
methyl 2-(4-ethyl-N-methylanilino)-1,3-thiazole-5-carboxylate
CID 80571148
(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633403
2-N-(2-methoxyethyl)-2-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine
CID 102767997
3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile
CID 65272434

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate (CID 80570951) is methyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N(CCC#N)CC(C)C)s1.
What is the InChIKey of methyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is WMQBOLOPYQIUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9(2)8-15(6-4-5-13)12-14-7-10(18-12)11(16)17-3/h7,9H,4,6,8H2,1-3H3.
What are the key properties of methyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate?
methyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80570951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).