1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

C23H22N4OS — CID 167101795

IUPAC1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCC2CC=C(c3cccc(C4(C#N)CC4)c3)CC2)cs1
InChIInChI=1S/C23H22N4OS/c1-2-21-26-20(14-29-21)27-22(28)25-13-16-6-8-17(9-7-16)18-4-3-5-19(12-18)23(15-24)10-11-23/h1,3-5,8,12,14,16H,6-7,9-11,13H2,(H2,25,27,28)
InChIKeyOQNGEUIIYUEUQE-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.68
Rot. Bonds5

About 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea

1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (PubChem CID 167101795) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
PubChem CID167101795
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
SMILESC#Cc1nc(NC(=O)NCC2CC=C(c3cccc(C4(C#N)CC4)c3)CC2)cs1
InChIInChI=1S/C23H22N4OS/c1-2-21-26-20(14-29-21)27-22(28)25-13-16-6-8-17(9-7-16)18-4-3-5-19(12-18)23(15-24)10-11-23/h1,3-5,8,12,14,16H,6-7,9-11,13H2,(H2,25,27,28)
InChIKeyOQNGEUIIYUEUQE-UHFFFAOYSA-N
XLogP4.68
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea (CID 167101795) is 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is C#Cc1nc(NC(=O)NCC2CC=C(c3cccc(C4(C#N)CC4)c3)CC2)cs1.
What is the InChIKey of 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
The InChIKey is OQNGEUIIYUEUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-2-21-26-20(14-29-21)27-22(28)25-13-16-6-8-17(9-7-16)18-4-3-5-19(12-18)23(15-24)10-11-23/h1,3-5,8,12,14,16H,6-7,9-11,13H2,(H2,25,27,28).
What are the key properties of 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea?
1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea has a molecular weight of 402.52 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(1-cyanocyclopropyl)phenyl]cyclohex-3-en-1-yl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 167101795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).