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

C27H29N3O2S — CID 17174821

IUPACN-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C27H29N3O2S/c31-26(24-12-7-13-25(20-24)32-19-14-22-8-3-1-4-9-22)28-27(33)30-17-15-29(16-18-30)21-23-10-5-2-6-11-23/h1-13,20H,14-19,21H2,(H,28,31,33)
InChIKeyDXEDRMRPJBJVSJ-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.14
Rot. Bonds7

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

N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide (PubChem CID 17174821) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide
PubChem CID17174821
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC NameN-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C27H29N3O2S/c31-26(24-12-7-13-25(20-24)32-19-14-22-8-3-1-4-9-22)28-27(33)30-17-15-29(16-18-30)21-23-10-5-2-6-11-23/h1-13,20H,14-19,21H2,(H,28,31,33)
InChIKeyDXEDRMRPJBJVSJ-UHFFFAOYSA-N
XLogP4.14
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 17174789
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide
CID 17174814
N-(morpholine-4-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955233
N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide
CID 4956874
N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide
CID 4960315
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 54788357
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
CID 17174815
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17199401
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134568
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789

Frequently Asked Questions

What is the IUPAC name of N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide (CID 17174821) is N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide is O=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1cccc(OCCc2ccccc2)c1.
What is the InChIKey of N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide?
The InChIKey is DXEDRMRPJBJVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c31-26(24-12-7-13-25(20-24)32-19-14-22-8-3-1-4-9-22)28-27(33)30-17-15-29(16-18-30)21-23-10-5-2-6-11-23/h1-13,20H,14-19,21H2,(H,28,31,33).
What are the key properties of N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide?
N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide has a molecular weight of 459.62 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17174821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).