1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol

C24H34N4O4S — CID 70356967

IUPAC1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol
SMILESCc1csc(C(O)CNC(=C[N+](=O)[O-])NCCCOc2cccc(CN3CCCCC3)c2)c1
InChIInChI=1S/C24H34N4O4S/c1-19-13-23(33-18-19)22(29)15-26-24(17-28(30)31)25-9-6-12-32-21-8-5-7-20(14-21)16-27-10-3-2-4-11-27/h5,7-8,13-14,17-18,22,25-26,29H,2-4,6,9-12,15-16H2,1H3
InChIKeyVBPYJQIUGGHBRY-UHFFFAOYSA-N
MW474.63 g/mol
LogP3.80
Rot. Bonds13

About 1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol

1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol (PubChem CID 70356967) has the molecular formula C24H34N4O4S and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol.

Molecular Properties

Compound Name1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol
PubChem CID70356967
Molecular FormulaC24H34N4O4S
Molecular Weight474.63 g/mol
Exact Mass474.23
IUPAC Name1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol
SMILESCc1csc(C(O)CNC(=C[N+](=O)[O-])NCCCOc2cccc(CN3CCCCC3)c2)c1
InChIInChI=1S/C24H34N4O4S/c1-19-13-23(33-18-19)22(29)15-26-24(17-28(30)31)25-9-6-12-32-21-8-5-7-20(14-21)16-27-10-3-2-4-11-27/h5,7-8,13-14,17-18,22,25-26,29H,2-4,6,9-12,15-16H2,1H3
InChIKeyVBPYJQIUGGHBRY-UHFFFAOYSA-N
XLogP3.80
TPSA99.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 20559430
1-(4-aminophenyl)-2-[[(E)-2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol
CID 67897333
3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol
CID 70357009
1-N-methyl-2-nitro-1-N'-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 67946792
N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid
CID 70547227
N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54342618
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propan-2-ylurea
CID 14514755
2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54426602
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54380538
4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 12952085

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol?
The IUPAC name of 1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol (CID 70356967) is 1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol.
What is the SMILES notation for 1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol?
The canonical SMILES for 1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol is Cc1csc(C(O)CNC(=C[N+](=O)[O-])NCCCOc2cccc(CN3CCCCC3)c2)c1.
What is the InChIKey of 1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol?
The InChIKey is VBPYJQIUGGHBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4S/c1-19-13-23(33-18-19)22(29)15-26-24(17-28(30)31)25-9-6-12-32-21-8-5-7-20(14-21)16-27-10-3-2-4-11-27/h5,7-8,13-14,17-18,22,25-26,29H,2-4,6,9-12,15-16H2,1H3.
What are the key properties of 1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol?
1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol has a molecular weight of 474.63 g/mol, XLogP of 3.80, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylthiophen-2-yl)-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol is sourced from PubChem (CID 70356967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).