N-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine

C20H25N3O2S — CID 72740128

IUPACN-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine
SMILESCOc1ccc(Sc2ccc(C(CN3CCN(C)CC3)=NO)cc2)cc1
InChIInChI=1S/C20H25N3O2S/c1-22-11-13-23(14-12-22)15-20(21-24)16-3-7-18(8-4-16)26-19-9-5-17(25-2)6-10-19/h3-10,24H,11-15H2,1-2H3
InChIKeyYPHUDBGDBYFPBI-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.27
Rot. Bonds6

About N-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine

N-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine (PubChem CID 72740128) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine
PubChem CID72740128
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine
SMILESCOc1ccc(Sc2ccc(C(CN3CCN(C)CC3)=NO)cc2)cc1
InChIInChI=1S/C20H25N3O2S/c1-22-11-13-23(14-12-22)15-20(21-24)16-3-7-18(8-4-16)26-19-9-5-17(25-2)6-10-19/h3-10,24H,11-15H2,1-2H3
InChIKeyYPHUDBGDBYFPBI-UHFFFAOYSA-N
XLogP3.27
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethylidene]hydroxylamine
CID 6369923
1-(4-methoxyphenyl)-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]ethanone
CID 170862014
(NE)-N-[1-(4-methoxyphenyl)propylidene]hydroxylamine
CID 13182701
2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride
CID 44723853
(NE)-N-[1,2-bis(4-methoxyphenyl)ethylidene]hydroxylamine
CID 5402606
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 62025523
1-[3-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862095
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995439
4-(4-methoxyphenyl)sulfanyl-2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 56927114
1-(4-methoxy-2-propan-2-ylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193900
1-[2-(4-methoxyphenyl)prop-2-enyl]piperidine
CID 53360981
(NE)-N-[1-(4-methoxyphenyl)-2-phenylethylidene]hydroxylamine
CID 10060245

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine?
The IUPAC name of N-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine (CID 72740128) is N-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine.
What is the SMILES notation for N-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine?
The canonical SMILES for N-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine is COc1ccc(Sc2ccc(C(CN3CCN(C)CC3)=NO)cc2)cc1.
What is the InChIKey of N-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine?
The InChIKey is YPHUDBGDBYFPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-22-11-13-23(14-12-22)15-20(21-24)16-3-7-18(8-4-16)26-19-9-5-17(25-2)6-10-19/h3-10,24H,11-15H2,1-2H3.
What are the key properties of N-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine?
N-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine has a molecular weight of 371.51 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-methoxyphenyl)sulfanylphenyl]-2-(4-methylpiperazin-1-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 72740128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).