2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid

C14H22N2O2S — CID 78917261

IUPAC2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N(CCC(C)C)C2CC2)sc1C(=O)O
InChIInChI=1S/C14H22N2O2S/c1-4-11-12(13(17)18)19-14(15-11)16(10-5-6-10)8-7-9(2)3/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyZQVAHHDFQITTBU-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.42
Rot. Bonds7

About 2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid

2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 78917261) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID78917261
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N(CCC(C)C)C2CC2)sc1C(=O)O
InChIInChI=1S/C14H22N2O2S/c1-4-11-12(13(17)18)19-14(15-11)16(10-5-6-10)8-7-9(2)3/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyZQVAHHDFQITTBU-UHFFFAOYSA-N
XLogP3.42
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 78917261) is 2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(N(CCC(C)C)C2CC2)sc1C(=O)O.
What is the InChIKey of 2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZQVAHHDFQITTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-4-11-12(13(17)18)19-14(15-11)16(10-5-6-10)8-7-9(2)3/h9-10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 282.41 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 78917261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).