N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide

C21H23F2N3O2S — CID 8500214

IUPACN-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide
SMILESFC(F)Oc1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1
InChIInChI=1S/C21H23F2N3O2S/c22-20(23)28-18-4-2-17(3-5-18)24-21(29)26-10-8-25(9-11-26)14-15-1-6-19-16(13-15)7-12-27-19/h1-6,13,20H,7-12,14H2,(H,24,29)
InChIKeySZWMLYGZJCYGJL-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.74
Rot. Bonds5

About N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide

N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide (PubChem CID 8500214) has the molecular formula C21H23F2N3O2S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide
PubChem CID8500214
Molecular FormulaC21H23F2N3O2S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide
SMILESFC(F)Oc1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1
InChIInChI=1S/C21H23F2N3O2S/c22-20(23)28-18-4-2-17(3-5-18)24-21(29)26-10-8-25(9-11-26)14-15-1-6-19-16(13-15)7-12-27-19/h1-6,13,20H,7-12,14H2,(H,24,29)
InChIKeySZWMLYGZJCYGJL-UHFFFAOYSA-N
XLogP3.74
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-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

4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 1190097
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8500150
N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732620
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 8500127
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9126457
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 55650266
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide
CID 9213724
[4-(difluoromethylsulfanyl)phenyl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 30946750
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
CID 1295709
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55663526

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide (CID 8500214) is N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide is FC(F)Oc1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is SZWMLYGZJCYGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2S/c22-20(23)28-18-4-2-17(3-5-18)24-21(29)26-10-8-25(9-11-26)14-15-1-6-19-16(13-15)7-12-27-19/h1-6,13,20H,7-12,14H2,(H,24,29).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide?
N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 419.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8500214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).