N-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide

C11H15N3OS — CID 100677218

IUPACN-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)N(CCC#N)C(=O)c1cscn1
InChIInChI=1S/C11H15N3OS/c1-11(2,3)14(6-4-5-12)10(15)9-7-16-8-13-9/h7-8H,4,6H2,1-3H3
InChIKeyYDPXVPCCYGRFDV-UHFFFAOYSA-N
MW237.33 g/mol
LogP2.30
Rot. Bonds3

About N-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide

N-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide (PubChem CID 100677218) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is N-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide
PubChem CID100677218
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC NameN-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)N(CCC#N)C(=O)c1cscn1
InChIInChI=1S/C11H15N3OS/c1-11(2,3)14(6-4-5-12)10(15)9-7-16-8-13-9/h7-8H,4,6H2,1-3H3
InChIKeyYDPXVPCCYGRFDV-UHFFFAOYSA-N
XLogP2.30
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide (CID 100677218) is N-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide is CC(C)(C)N(CCC#N)C(=O)c1cscn1.
What is the InChIKey of N-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YDPXVPCCYGRFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-11(2,3)14(6-4-5-12)10(15)9-7-16-8-13-9/h7-8H,4,6H2,1-3H3.
What are the key properties of N-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide?
N-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 237.33 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 100677218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).