N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide

C27H29N3O3S — CID 17174789

IUPACN-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C27H29N3O3S/c31-26(23-10-7-13-25(20-23)33-19-18-32-24-11-5-2-6-12-24)28-27(34)30-16-14-29(15-17-30)21-22-8-3-1-4-9-22/h1-13,20H,14-19,21H2,(H,28,31,34)
InChIKeyZBWHQSJMKQFHLG-UHFFFAOYSA-N
MW475.61 g/mol
LogP3.98
Rot. Bonds8

About N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide

N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide (PubChem CID 17174789) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
PubChem CID17174789
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C27H29N3O3S/c31-26(23-10-7-13-25(20-23)33-19-18-32-24-11-5-2-6-12-24)28-27(34)30-16-14-29(15-17-30)21-22-8-3-1-4-9-22/h1-13,20H,14-19,21H2,(H,28,31,34)
InChIKeyZBWHQSJMKQFHLG-UHFFFAOYSA-N
XLogP3.98
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide
CID 17174821
N-(morpholine-4-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955233
N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide
CID 4960315
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide
CID 17174814
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 54788357
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
CID 17174815
N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953016
N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955256
(4-benzylpiperazin-1-yl)-[3-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 19290787
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955357
N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide
CID 4956874

Frequently Asked Questions

What is the IUPAC name of N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide (CID 17174789) is N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide is O=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide?
The InChIKey is ZBWHQSJMKQFHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c31-26(23-10-7-13-25(20-23)33-19-18-32-24-11-5-2-6-12-24)28-27(34)30-16-14-29(15-17-30)21-22-8-3-1-4-9-22/h1-13,20H,14-19,21H2,(H,28,31,34).
What are the key properties of N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide?
N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide has a molecular weight of 475.61 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 17174789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).