4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide

C18H22N4O2S2 — CID 18336605

IUPAC4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1S)N1CCN(CONc2ccccc2S)CC1
InChIInChI=1S/C18H22N4O2S2/c23-18(19-14-5-1-3-7-16(14)25)22-11-9-21(10-12-22)13-24-20-15-6-2-4-8-17(15)26/h1-8,20,25-26H,9-13H2,(H,19,23)
InChIKeyTWNOBIBCFFFEDY-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.41
Rot. Bonds5

About 4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide

4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide (PubChem CID 18336605) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide
PubChem CID18336605
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1S)N1CCN(CONc2ccccc2S)CC1
InChIInChI=1S/C18H22N4O2S2/c23-18(19-14-5-1-3-7-16(14)25)22-11-9-21(10-12-22)13-24-20-15-6-2-4-8-17(15)26/h1-8,20,25-26H,9-13H2,(H,19,23)
InChIKeyTWNOBIBCFFFEDY-UHFFFAOYSA-N
XLogP3.41
TPSA56.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide
CID 108886367
4-(1,3-benzodioxol-5-ylmethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide
CID 108886536
4-benzyl-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 6468674
4-(2-hydroxyethyl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 43393054
N-(2-fluorophenyl)-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
CID 62885016
ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate
CID 113110699
N-[2,4-bis(sulfanyl)phenyl]pyrrolidine-1-carboxamide
CID 176908918
4-(2-aminoethyl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 43252394
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
N-(2-methoxyphenyl)-4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109273
4-[2-(dimethylamino)ethyl]-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113105696
4-cyclopropylidene-N-(2-ethoxyphenyl)piperidine-1-carboxamide
CID 121187160

Frequently Asked Questions

What is the IUPAC name of 4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide (CID 18336605) is 4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide is O=C(Nc1ccccc1S)N1CCN(CONc2ccccc2S)CC1.
What is the InChIKey of 4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide?
The InChIKey is TWNOBIBCFFFEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c23-18(19-14-5-1-3-7-16(14)25)22-11-9-21(10-12-22)13-24-20-15-6-2-4-8-17(15)26/h1-8,20,25-26H,9-13H2,(H,19,23).
What are the key properties of 4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide?
4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 18336605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).