3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide

C11H11ClN4OS — CID 18546086

IUPAC3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide
SMILESCC(C)C(C)(C#N)NC(=O)c1snc(Cl)c1C#N
InChIInChI=1S/C11H11ClN4OS/c1-6(2)11(3,5-14)15-10(17)8-7(4-13)9(12)16-18-8/h6H,1-3H3,(H,15,17)
InChIKeyWUAPPFAKPSHLQQ-UHFFFAOYSA-N
MW282.76 g/mol
LogP2.34
Rot. Bonds3

About 3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide

3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide (PubChem CID 18546086) has the molecular formula C11H11ClN4OS and a molecular weight of 282.76 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide
PubChem CID18546086
Molecular FormulaC11H11ClN4OS
Molecular Weight282.76 g/mol
Exact Mass282.03
IUPAC Name3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide
SMILESCC(C)C(C)(C#N)NC(=O)c1snc(Cl)c1C#N
InChIInChI=1S/C11H11ClN4OS/c1-6(2)11(3,5-14)15-10(17)8-7(4-13)9(12)16-18-8/h6H,1-3H3,(H,15,17)
InChIKeyWUAPPFAKPSHLQQ-UHFFFAOYSA-N
XLogP2.34
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide?
The IUPAC name of 3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide (CID 18546086) is 3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide.
What is the SMILES notation for 3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide?
The canonical SMILES for 3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide is CC(C)C(C)(C#N)NC(=O)c1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide?
The InChIKey is WUAPPFAKPSHLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS/c1-6(2)11(3,5-14)15-10(17)8-7(4-13)9(12)16-18-8/h6H,1-3H3,(H,15,17).
What are the key properties of 3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide?
3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide has a molecular weight of 282.76 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-(2-cyano-3-methylbutan-2-yl)-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 18546086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).