N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide

C17H21N3O2S — CID 162442461

IUPACN-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide
SMILESCc1scnc1C(=O)N(C)CCC1C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C17H21N3O2S/c1-11-14(19-10-23-11)16(22)20(4)6-5-12-7-13(9-18)15(21)17(2,3)8-12/h7,10,12H,5-6,8H2,1-4H3
InChIKeyFUUNYSKPSCHKKY-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.98
Rot. Bonds4

About N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide

N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide (PubChem CID 162442461) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide
PubChem CID162442461
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide
SMILESCc1scnc1C(=O)N(C)CCC1C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C17H21N3O2S/c1-11-14(19-10-23-11)16(22)20(4)6-5-12-7-13(9-18)15(21)17(2,3)8-12/h7,10,12H,5-6,8H2,1-4H3
InChIKeyFUUNYSKPSCHKKY-UHFFFAOYSA-N
XLogP2.98
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide (CID 162442461) is N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide is Cc1scnc1C(=O)N(C)CCC1C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide?
The InChIKey is FUUNYSKPSCHKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-14(19-10-23-11)16(22)20(4)6-5-12-7-13(9-18)15(21)17(2,3)8-12/h7,10,12H,5-6,8H2,1-4H3.
What are the key properties of N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide?
N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 162442461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).