2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid

C12H17N3O2S — CID 80570410

IUPAC2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N(CCC#N)CC(C)C)sc1C(=O)O
InChIInChI=1S/C12H17N3O2S/c1-8(2)7-15(6-4-5-13)12-14-9(3)10(18-12)11(16)17/h8H,4,6-7H2,1-3H3,(H,16,17)
InChIKeyWCTRPZUHEOENML-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.53
Rot. Bonds6

About 2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 80570410) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID80570410
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N(CCC#N)CC(C)C)sc1C(=O)O
InChIInChI=1S/C12H17N3O2S/c1-8(2)7-15(6-4-5-13)12-14-9(3)10(18-12)11(16)17/h8H,4,6-7H2,1-3H3,(H,16,17)
InChIKeyWCTRPZUHEOENML-UHFFFAOYSA-N
XLogP2.53
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 80570410) is 2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(N(CCC#N)CC(C)C)sc1C(=O)O.
What is the InChIKey of 2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is WCTRPZUHEOENML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8(2)7-15(6-4-5-13)12-14-9(3)10(18-12)11(16)17/h8H,4,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(2-methylpropyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80570410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).