(NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine

C21H29N3OS2 — CID 19372992

IUPAC(NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc(SCCCN2CCN(c3cccc(C)c3C)CC2)s1
InChIInChI=1S/C21H29N3OS2/c1-16-6-4-7-19(17(16)2)24-13-11-23(12-14-24)10-5-15-26-21-9-8-20(27-21)18(3)22-25/h4,6-9,25H,5,10-15H2,1-3H3/b22-18+
InChIKeyJPSAXXJWOZSBAM-RELWKKBWSA-N
MW403.62 g/mol
LogP4.87
Rot. Bonds7

About (NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine

(NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine (PubChem CID 19372992) has the molecular formula C21H29N3OS2 and a molecular weight of 403.62 g/mol. Its IUPAC name is (NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine
PubChem CID19372992
Molecular FormulaC21H29N3OS2
Molecular Weight403.62 g/mol
Exact Mass403.18
IUPAC Name(NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc(SCCCN2CCN(c3cccc(C)c3C)CC2)s1
InChIInChI=1S/C21H29N3OS2/c1-16-6-4-7-19(17(16)2)24-13-11-23(12-14-24)10-5-15-26-21-9-8-20(27-21)18(3)22-25/h4,6-9,25H,5,10-15H2,1-3H3/b22-18+
InChIKeyJPSAXXJWOZSBAM-RELWKKBWSA-N
XLogP4.87
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride
CID 10224460
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethoxy]ethanol
CID 61071831
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
CID 63028507
1-(2,3-dimethylphenyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
CID 163344961
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988492
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine
CID 81084496
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 63028279
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanehydrazide
CID 63570945
N-cyclopropyl-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 34207696
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine (CID 19372992) is (NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine is C/C(=N\O)c1ccc(SCCCN2CCN(c3cccc(C)c3C)CC2)s1.
What is the InChIKey of (NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine?
The InChIKey is JPSAXXJWOZSBAM-RELWKKBWSA-N. The full InChI is InChI=1S/C21H29N3OS2/c1-16-6-4-7-19(17(16)2)24-13-11-23(12-14-24)10-5-15-26-21-9-8-20(27-21)18(3)22-25/h4,6-9,25H,5,10-15H2,1-3H3/b22-18+.
What are the key properties of (NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine?
(NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine has a molecular weight of 403.62 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 19372992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).