prop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate

C23H20N4O2S — CID 10273408

IUPACprop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
SMILESC=CCOC(=O)NCc1cc(-c2sc(-c3ccccc3)nc2-c2ccccc2)n[nH]1
InChIInChI=1S/C23H20N4O2S/c1-2-13-29-23(28)24-15-18-14-19(27-26-18)21-20(16-9-5-3-6-10-16)25-22(30-21)17-11-7-4-8-12-17/h2-12,14H,1,13,15H2,(H,24,28)(H,26,27)
InChIKeyXRQQYRXATMAUEI-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.28
Rot. Bonds7

About prop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate

prop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate (PubChem CID 10273408) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is prop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
PubChem CID10273408
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Nameprop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
SMILESC=CCOC(=O)NCc1cc(-c2sc(-c3ccccc3)nc2-c2ccccc2)n[nH]1
InChIInChI=1S/C23H20N4O2S/c1-2-13-29-23(28)24-15-18-14-19(27-26-18)21-20(16-9-5-3-6-10-16)25-22(30-21)17-11-7-4-8-12-17/h2-12,14H,1,13,15H2,(H,24,28)(H,26,27)
InChIKeyXRQQYRXATMAUEI-UHFFFAOYSA-N
XLogP5.28
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 prop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
The IUPAC name of prop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate (CID 10273408) is prop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
The canonical SMILES for prop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate is C=CCOC(=O)NCc1cc(-c2sc(-c3ccccc3)nc2-c2ccccc2)n[nH]1.
What is the InChIKey of prop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
The InChIKey is XRQQYRXATMAUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-2-13-29-23(28)24-15-18-14-19(27-26-18)21-20(16-9-5-3-6-10-16)25-22(30-21)17-11-7-4-8-12-17/h2-12,14H,1,13,15H2,(H,24,28)(H,26,27).
What are the key properties of prop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
prop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate has a molecular weight of 416.51 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[[3-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate is sourced from PubChem (CID 10273408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).