2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide

C20H24N4OS — CID 137072839

IUPAC2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)NN=Cc1ccccc1S
InChIInChI=1S/C20H24N4OS/c25-20(22-21-14-18-8-4-5-9-19(18)26)16-24-12-10-23(11-13-24)15-17-6-2-1-3-7-17/h1-9,14,26H,10-13,15-16H2,(H,22,25)
InChIKeyQMOGVOAPKPBASB-UHFFFAOYSA-N
MW368.51 g/mol
LogP2.24
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide

2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide (PubChem CID 137072839) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide
PubChem CID137072839
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)NN=Cc1ccccc1S
InChIInChI=1S/C20H24N4OS/c25-20(22-21-14-18-8-4-5-9-19(18)26)16-24-12-10-23(11-13-24)15-17-6-2-1-3-7-17/h1-9,14,26H,10-13,15-16H2,(H,22,25)
InChIKeyQMOGVOAPKPBASB-UHFFFAOYSA-N
XLogP2.24
TPSA47.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6865035
N-[(2-aminophenyl)methylideneamino]-2-(4-benzylpiperazin-1-yl)acetamide
CID 123995368
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6885338
2-(4-benzylpiperazin-1-yl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6146827
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6866404
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide
CID 138741424
2-[2-[[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1185540
2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135487283
2-(4-benzylpiperazin-1-yl)-N-[(Z)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 137013199
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(2-methylphenyl)methylideneamino]acetamide
CID 1383048
N-[(2-bromophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 1386479
N-[(E)-(2-bromophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 6865451

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide (CID 137072839) is 2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide is O=C(CN1CCN(Cc2ccccc2)CC1)NN=Cc1ccccc1S.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide?
The InChIKey is QMOGVOAPKPBASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c25-20(22-21-14-18-8-4-5-9-19(18)26)16-24-12-10-23(11-13-24)15-17-6-2-1-3-7-17/h1-9,14,26H,10-13,15-16H2,(H,22,25).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide?
2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide has a molecular weight of 368.51 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[(2-sulfanylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137072839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).