4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide

C12H17N5OS — CID 106512263

IUPAC4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide
SMILESCC(NC(=O)c1snnc1C(C)(C)C)c1cn[nH]c1
InChIInChI=1S/C12H17N5OS/c1-7(8-5-13-14-6-8)15-11(18)9-10(12(2,3)4)16-17-19-9/h5-7H,1-4H3,(H,13,14)(H,15,18)
InChIKeyOKJPITMOIOGQES-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.05
Rot. Bonds3

About 4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide

4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide (PubChem CID 106512263) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide
PubChem CID106512263
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide
SMILESCC(NC(=O)c1snnc1C(C)(C)C)c1cn[nH]c1
InChIInChI=1S/C12H17N5OS/c1-7(8-5-13-14-6-8)15-11(18)9-10(12(2,3)4)16-17-19-9/h5-7H,1-4H3,(H,13,14)(H,15,18)
InChIKeyOKJPITMOIOGQES-UHFFFAOYSA-N
XLogP2.05
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide (CID 106512263) is 4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide is CC(NC(=O)c1snnc1C(C)(C)C)c1cn[nH]c1.
What is the InChIKey of 4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide?
The InChIKey is OKJPITMOIOGQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-7(8-5-13-14-6-8)15-11(18)9-10(12(2,3)4)16-17-19-9/h5-7H,1-4H3,(H,13,14)(H,15,18).
What are the key properties of 4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide?
4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide has a molecular weight of 279.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 106512263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).