2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid

C11H15N3O3S — CID 116696775

IUPAC2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)NCCCNC2CC2)n1
InChIInChI=1S/C11H15N3O3S/c15-9(10-14-8(6-18-10)11(16)17)13-5-1-4-12-7-2-3-7/h6-7,12H,1-5H2,(H,13,15)(H,16,17)
InChIKeyJPAVEXQVXUYPCC-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.71
Rot. Bonds7

About 2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid

2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 116696775) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid
PubChem CID116696775
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)NCCCNC2CC2)n1
InChIInChI=1S/C11H15N3O3S/c15-9(10-14-8(6-18-10)11(16)17)13-5-1-4-12-7-2-3-7/h6-7,12H,1-5H2,(H,13,15)(H,16,17)
InChIKeyJPAVEXQVXUYPCC-UHFFFAOYSA-N
XLogP0.71
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374308
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697089
2-(3-morpholin-4-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696602
5-[3-(cyclopropylamino)propylcarbamoyl]pyridine-2-carboxylic acid
CID 61408527
2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697445
2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697444
2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697423
2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 114114472
2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697479
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 114539271
2-(oxan-3-ylmethylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696975
2-N-cyclopropyl-4-N,4-N-diethyl-1,3-thiazole-2,4-dicarboxamide
CID 53158448

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid (CID 116696775) is 2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C(=O)NCCCNC2CC2)n1.
What is the InChIKey of 2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JPAVEXQVXUYPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c15-9(10-14-8(6-18-10)11(16)17)13-5-1-4-12-7-2-3-7/h6-7,12H,1-5H2,(H,13,15)(H,16,17).
What are the key properties of 2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116696775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).