N-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide

C20H18F3N7O2S — CID 123412257

IUPACN-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCC1=C2CN(c2ncnn2CC(F)(F)F)S1)c1cn[nH]c1
InChIInChI=1S/C20H18F3N7O2S/c21-20(22,23)10-29-19(25-11-28-29)30-9-15-14-2-1-12(5-16(14)32-4-3-17(15)33-30)6-24-18(31)13-7-26-27-8-13/h1-2,5,7-8,11H,3-4,6,9-10H2,(H,24,31)(H,26,27)
InChIKeyFAWIBJABXUGQRB-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.16
Rot. Bonds5

About N-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide

N-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 123412257) has the molecular formula C20H18F3N7O2S and a molecular weight of 477.47 g/mol. Its IUPAC name is N-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID123412257
Molecular FormulaC20H18F3N7O2S
Molecular Weight477.47 g/mol
Exact Mass477.12
IUPAC NameN-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCC1=C2CN(c2ncnn2CC(F)(F)F)S1)c1cn[nH]c1
InChIInChI=1S/C20H18F3N7O2S/c21-20(22,23)10-29-19(25-11-28-29)30-9-15-14-2-1-12(5-16(14)32-4-3-17(15)33-30)6-24-18(31)13-7-26-27-8-13/h1-2,5,7-8,11H,3-4,6,9-10H2,(H,24,31)(H,26,27)
InChIKeyFAWIBJABXUGQRB-UHFFFAOYSA-N
XLogP3.16
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 60735915
[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine
CID 58204016
N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 107233872
N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 60787483
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 122157149
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 31136944
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
CID 72924871
N-[(3,4-difluorophenyl)methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 85470509
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-propanoylpyrimidine-4-carboxamide
CID 142891379
N-[(1-methylimidazol-4-yl)methyl]-3-[[[7-(1H-pyrazol-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzamide
CID 164526467
4-[(1H-pyrazole-4-carbonylamino)methyl]benzenesulfonyl chloride
CID 55179604
2-(methylamino)-N-(1H-pyrazol-4-ylmethyl)pyridine-4-carboxamide
CID 62178514

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide (CID 123412257) is N-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide is O=C(NCc1ccc2c(c1)OCCC1=C2CN(c2ncnn2CC(F)(F)F)S1)c1cn[nH]c1.
What is the InChIKey of N-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is FAWIBJABXUGQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2S/c21-20(22,23)10-29-19(25-11-28-29)30-9-15-14-2-1-12(5-16(14)32-4-3-17(15)33-30)6-24-18(31)13-7-26-27-8-13/h1-2,5,7-8,11H,3-4,6,9-10H2,(H,24,31)(H,26,27).
What are the key properties of N-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide?
N-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 477.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 123412257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).