N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide

C20H23N5OS — CID 126556003

IUPACN-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide
SMILESS=C(N/C=C1/CCCOc2ccccc21)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C20H23N5OS/c27-20(25-11-9-24(10-12-25)19-15-21-7-8-22-19)23-14-16-4-3-13-26-18-6-2-1-5-17(16)18/h1-2,5-8,14-15H,3-4,9-13H2,(H,23,27)/b16-14-
InChIKeyCTMWGMJAIGLNCA-PEZBUJJGSA-N
MW381.50 g/mol
LogP2.69
Rot. Bonds2

About N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide

N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide (PubChem CID 126556003) has the molecular formula C20H23N5OS and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide
PubChem CID126556003
Molecular FormulaC20H23N5OS
Molecular Weight381.50 g/mol
Exact Mass381.16
IUPAC NameN-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide
SMILESS=C(N/C=C1/CCCOc2ccccc21)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C20H23N5OS/c27-20(25-11-9-24(10-12-25)19-15-21-7-8-22-19)23-14-16-4-3-13-26-18-6-2-1-5-17(16)18/h1-2,5-8,14-15H,3-4,9-13H2,(H,23,27)/b16-14-
InChIKeyCTMWGMJAIGLNCA-PEZBUJJGSA-N
XLogP2.69
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide 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-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]piperazine-1-carbothioamide
CID 145256006
N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3600467
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 94014553
N-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 145255784
[(2R,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42024666
4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide
CID 126555572
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
2-(4-pyrazin-2-ylpiperazin-1-yl)phenol
CID 2572823
N-(3-chloro-4-fluorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3794347
N-[(Z)-(8-methyl-2,3,8,8a-tetrahydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 126557887
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-pyrazin-2-ylpiperazine-1-carboxamide
CID 132970131
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrazine
CID 14371343

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide (CID 126556003) is N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide is S=C(N/C=C1/CCCOc2ccccc21)N1CCN(c2cnccn2)CC1.
What is the InChIKey of N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide?
The InChIKey is CTMWGMJAIGLNCA-PEZBUJJGSA-N. The full InChI is InChI=1S/C20H23N5OS/c27-20(25-11-9-24(10-12-25)19-15-21-7-8-22-19)23-14-16-4-3-13-26-18-6-2-1-5-17(16)18/h1-2,5-8,14-15H,3-4,9-13H2,(H,23,27)/b16-14-.
What are the key properties of N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide?
N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide has a molecular weight of 381.50 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 126556003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).