N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide

C18H22N4O2S — CID 71793394

IUPACN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)C1CC=CCC1
InChIInChI=1S/C18H22N4O2S/c23-17(13-5-2-1-3-6-13)19-10-11-21-18(24)22(14-8-9-14)16(20-21)15-7-4-12-25-15/h1-2,4,7,12-14H,3,5-6,8-11H2,(H,19,23)
InChIKeyLVPVIBJUVYKASJ-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.58
Rot. Bonds6

About N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide

N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 71793394) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID71793394
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)C1CC=CCC1
InChIInChI=1S/C18H22N4O2S/c23-17(13-5-2-1-3-6-13)19-10-11-21-18(24)22(14-8-9-14)16(20-21)15-7-4-12-25-15/h1-2,4,7,12-14H,3,5-6,8-11H2,(H,19,23)
InChIKeyLVPVIBJUVYKASJ-UHFFFAOYSA-N
XLogP2.58
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide (CID 71793394) is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide is O=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)C1CC=CCC1.
What is the InChIKey of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is LVPVIBJUVYKASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-17(13-5-2-1-3-6-13)19-10-11-21-18(24)22(14-8-9-14)16(20-21)15-7-4-12-25-15/h1-2,4,7,12-14H,3,5-6,8-11H2,(H,19,23).
What are the key properties of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide?
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 358.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 71793394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).