1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid

C12H15N5O3S — CID 107497536

IUPAC1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCCCc1nnsc1C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H15N5O3S/c1-2-3-8-10(21-16-15-8)11(18)13-4-5-17-6-9(12(19)20)14-7-17/h6-7H,2-5H2,1H3,(H,13,18)(H,19,20)
InChIKeyJTIJGKCMXSMHEG-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.82
Rot. Bonds7

About 1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107497536) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107497536
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCCCc1nnsc1C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H15N5O3S/c1-2-3-8-10(21-16-15-8)11(18)13-4-5-17-6-9(12(19)20)14-7-17/h6-7H,2-5H2,1H3,(H,13,18)(H,19,20)
InChIKeyJTIJGKCMXSMHEG-UHFFFAOYSA-N
XLogP0.82
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107497536) is 1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid is CCCc1nnsc1C(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is JTIJGKCMXSMHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-2-3-8-10(21-16-15-8)11(18)13-4-5-17-6-9(12(19)20)14-7-17/h6-7H,2-5H2,1H3,(H,13,18)(H,19,20).
What are the key properties of 1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-propylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).