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

C14H20N2O3S — CID 106697473

IUPAC5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N(CCC(C)C)C2CC2)nc1C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-8(2)6-7-16(10-4-5-10)14-15-11(13(18)19)12(20-14)9(3)17/h8,10H,4-7H2,1-3H3,(H,18,19)
InChIKeyMMTZYHMMGQXPCS-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.06
Rot. Bonds7

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

5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106697473) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID106697473
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N(CCC(C)C)C2CC2)nc1C(=O)O
InChIInChI=1S/C14H20N2O3S/c1-8(2)6-7-16(10-4-5-10)14-15-11(13(18)19)12(20-14)9(3)17/h8,10H,4-7H2,1-3H3,(H,18,19)
InChIKeyMMTZYHMMGQXPCS-UHFFFAOYSA-N
XLogP3.06
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-[cyclopropyl(2-methoxyethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697259
2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 78917261
methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate
CID 78974481
5-acetyl-2-[1-cyclopropylethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697044
5-acetyl-2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697069
4-cyclopropyl-2-[cyclopropyl(2-methylpropyl)amino]-1,3-thiazole-5-carboxylic acid
CID 63915648
1-[2-[cyclopropyl(2-methoxyethyl)amino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 62750474
2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde
CID 78917259
5-acetyl-2-[methyl(3-methylbutan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697062
2-[cyclopropyl(ethyl)amino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393479
N-cyclopropyl-4-ethyl-5-(ethylaminomethyl)-N-(3-methylbutyl)-1,3-thiazol-2-amine
CID 78917407
2-[2-[cyclopentyl(3-methylbutyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 80576396

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid (CID 106697473) is 5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(N(CCC(C)C)C2CC2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MMTZYHMMGQXPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-8(2)6-7-16(10-4-5-10)14-15-11(13(18)19)12(20-14)9(3)17/h8,10H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).