2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

C12H20N2O2S — CID 114360442

IUPAC2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCCN(CC)c1nc(CC(C)C)c(C(=O)O)s1
InChIInChI=1S/C12H20N2O2S/c1-5-14(6-2)12-13-9(7-8(3)4)10(17-12)11(15)16/h8H,5-7H2,1-4H3,(H,15,16)
InChIKeyAIWOALZXDNGGSH-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.89
Rot. Bonds6

About 2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360442) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360442
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCCN(CC)c1nc(CC(C)C)c(C(=O)O)s1
InChIInChI=1S/C12H20N2O2S/c1-5-14(6-2)12-13-9(7-8(3)4)10(17-12)11(15)16/h8H,5-7H2,1-4H3,(H,15,16)
InChIKeyAIWOALZXDNGGSH-UHFFFAOYSA-N
XLogP2.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 70368097
5-Thiazolecarboxylic acid, 4-ethyl-2-[methyl(2,2,2-trifluoroethyl)amino]-
CID 55113135
4-Ethyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 55113233
4-Ethyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 55113280
4-Tert-butyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62764090
4-Propyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62764257
4-Tert-butyl-2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765288
2-[Methyl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62765456
4-Tert-butyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765798
4-Ethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765799
2-[Propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62765970
4-Tert-butyl-2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765972

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (CID 114360442) is 2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is CCN(CC)c1nc(CC(C)C)c(C(=O)O)s1.
What is the InChIKey of 2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is AIWOALZXDNGGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-5-14(6-2)12-13-9(7-8(3)4)10(17-12)11(15)16/h8H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 256.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).