4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid

C13H22N2O2S — CID 79393407

IUPAC4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCCCN(c1nc(C(C)C)c(C(=O)O)s1)C(C)C
InChIInChI=1S/C13H22N2O2S/c1-6-7-15(9(4)5)13-14-10(8(2)3)11(18-13)12(16)17/h8-9H,6-7H2,1-5H3,(H,16,17)
InChIKeyNYOUSHYHBOMDPY-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.59
Rot. Bonds6

About 4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid

4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 79393407) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID79393407
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCCCN(c1nc(C(C)C)c(C(=O)O)s1)C(C)C
InChIInChI=1S/C13H22N2O2S/c1-6-7-15(9(4)5)13-14-10(8(2)3)11(18-13)12(16)17/h8-9H,6-7H2,1-5H3,(H,16,17)
InChIKeyNYOUSHYHBOMDPY-UHFFFAOYSA-N
XLogP3.59
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid (CID 79393407) is 4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid is CCCN(c1nc(C(C)C)c(C(=O)O)s1)C(C)C.
What is the InChIKey of 4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is NYOUSHYHBOMDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-6-7-15(9(4)5)13-14-10(8(2)3)11(18-13)12(16)17/h8-9H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid?
4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 270.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 79393407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).