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

C12H15N5O3S — CID 107496808

IUPAC1-[2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCC(C)c1nnsc1C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H15N5O3S/c1-7(2)9-10(21-16-15-9)11(18)13-3-4-17-5-8(12(19)20)14-6-17/h5-7H,3-4H2,1-2H3,(H,13,18)(H,19,20)
InChIKeyKDDKWCASPDCJNO-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.99
Rot. Bonds6

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

1-[2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107496808) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 1-[2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107496808
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name1-[2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCC(C)c1nnsc1C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H15N5O3S/c1-7(2)9-10(21-16-15-9)11(18)13-3-4-17-5-8(12(19)20)14-6-17/h5-7H,3-4H2,1-2H3,(H,13,18)(H,19,20)
InChIKeyKDDKWCASPDCJNO-UHFFFAOYSA-N
XLogP0.99
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107496808) is 1-[2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid is CC(C)c1nnsc1C(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is KDDKWCASPDCJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-7(2)9-10(21-16-15-9)11(18)13-3-4-17-5-8(12(19)20)14-6-17/h5-7H,3-4H2,1-2H3,(H,13,18)(H,19,20).
What are the key properties of 1-[2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).