5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid

C11H17N3O3S — CID 113411095

IUPAC5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)NC(=O)CCNc1scnc1C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-11(2,3)14-7(15)4-5-12-9-8(10(16)17)13-6-18-9/h6,12H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyONJGQZIAFTUNGR-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.56
Rot. Bonds5

About 5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid

5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 113411095) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID113411095
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)NC(=O)CCNc1scnc1C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-11(2,3)14-7(15)4-5-12-9-8(10(16)17)13-6-18-9/h6,12H,4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyONJGQZIAFTUNGR-UHFFFAOYSA-N
XLogP1.56
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(propylamino)-1,3-thiazole-4-carboxylic acid
CID 64631089
5-(2-aminoethylamino)-1,3-thiazole-4-carboxylic acid
CID 64631692
5-(2-methoxyethylamino)-1,3-thiazole-4-carboxylic acid
CID 64631291
5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid
CID 64629683
5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 64631295
5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid
CID 115327010
5-[2-(2-methoxyethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 64628892
5-[2-(4-methylcyclohexyl)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 64631108
5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid
CID 83147542
5-(2-cyclohexylethylamino)-1,3-thiazole-4-carboxylic acid
CID 64629476
5-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridine-2-carboxylic acid
CID 113435949
5-(hex-5-ynylamino)-1,3-thiazole-4-carboxylic acid
CID 106215466

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid (CID 113411095) is 5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid is CC(C)(C)NC(=O)CCNc1scnc1C(=O)O.
What is the InChIKey of 5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ONJGQZIAFTUNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-11(2,3)14-7(15)4-5-12-9-8(10(16)17)13-6-18-9/h6,12H,4-5H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid?
5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 113411095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).