2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide

C17H17N3OS2 — CID 72686286

IUPAC2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide
SMILESN#CC(=Cc1csc(-c2cccs2)n1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H17N3OS2/c18-10-12(16(21)19-13-5-2-1-3-6-13)9-14-11-23-17(20-14)15-7-4-8-22-15/h4,7-9,11,13H,1-3,5-6H2,(H,19,21)
InChIKeyWQYMJIVBSMCWHJ-UHFFFAOYSA-N
MW343.48 g/mol
LogP4.23
Rot. Bonds4

About 2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide

2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 72686286) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID72686286
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide
SMILESN#CC(=Cc1csc(-c2cccs2)n1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H17N3OS2/c18-10-12(16(21)19-13-5-2-1-3-6-13)9-14-11-23-17(20-14)15-7-4-8-22-15/h4,7-9,11,13H,1-3,5-6H2,(H,19,21)
InChIKeyWQYMJIVBSMCWHJ-UHFFFAOYSA-N
XLogP4.23
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide (CID 72686286) is 2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide is N#CC(=Cc1csc(-c2cccs2)n1)C(=O)NC1CCCCC1.
What is the InChIKey of 2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is WQYMJIVBSMCWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c18-10-12(16(21)19-13-5-2-1-3-6-13)9-14-11-23-17(20-14)15-7-4-8-22-15/h4,7-9,11,13H,1-3,5-6H2,(H,19,21).
What are the key properties of 2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide?
2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 343.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 72686286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).