[(E)-but-2-enyl] N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate

C23H27N5O2S — CID 46861888

About [(E)-but-2-enyl] N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate

[(E)-but-2-enyl] N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate (PubChem CID 46861888) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is [(E)-but-2-enyl] N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [(E)-but-2-enyl] N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
• PubChem CID: 46861888
• Molecular Formula: C23H27N5O2S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.19
• IUPAC Name: [(E)-but-2-enyl] N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
• SMILES: C/C=C/COC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2C2CCCCC2)n[nH]1
• InChI: InChI=1S/C23H27N5O2S/c1-2-3-12-30-23(29)25-15-18-13-19(28-27-18)21-20(16-8-5-4-6-9-16)26-22(31-21)17-10-7-11-24-14-17/h2-3,7,10-11,13-14,16H,4-6,8-9,12,15H2,1H3,(H,25,29)(H,27,28)/b3-2+
• InChIKey: YPQHUPCZMTVJAQ-NSCUHMNNSA-N
• XLogP: 5.45
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?

The IUPAC name of [(E)-but-2-enyl] N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate (CID 46861888) is [(E)-but-2-enyl] N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate.

What is the SMILES notation for [(E)-but-2-enyl] N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?

The canonical SMILES for [(E)-but-2-enyl] N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate is C/C=C/COC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2C2CCCCC2)n[nH]1.

What is the InChIKey of [(E)-but-2-enyl] N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?

The InChIKey is YPQHUPCZMTVJAQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-2-3-12-30-23(29)25-15-18-13-19(28-27-18)21-20(16-8-5-4-6-9-16)26-22(31-21)17-10-7-11-24-14-17/h2-3,7,10-11,13-14,16H,4-6,8-9,12,15H2,1H3,(H,25,29)(H,27,28)/b3-2+.

What are the key properties of [(E)-but-2-enyl] N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?

[(E)-but-2-enyl] N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate has a molecular weight of 437.57 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-but-2-enyl] N-[[3-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate is sourced from PubChem (CID 46861888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).