(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine

C16H26N4O2S2 — CID 12926507

IUPAC(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN2CCCCC2)c1
InChIInChI=1S/C16H26N4O2S2/c1-17-16(11-20(21)22)18-5-8-23-12-14-9-15(24-13-14)10-19-6-3-2-4-7-19/h9,11,13,17-18H,2-8,10,12H2,1H3/b16-11+
InChIKeySVKIMUQNEZNUFU-LFIBNONCSA-N
MW370.54 g/mol
LogP2.85
Rot. Bonds10

About (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine

(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine (PubChem CID 12926507) has the molecular formula C16H26N4O2S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
PubChem CID12926507
Molecular FormulaC16H26N4O2S2
Molecular Weight370.54 g/mol
Exact Mass370.15
IUPAC Name(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN2CCCCC2)c1
InChIInChI=1S/C16H26N4O2S2/c1-17-16(11-20(21)22)18-5-8-23-12-14-9-15(24-13-14)10-19-6-3-2-4-7-19/h9,11,13,17-18H,2-8,10,12H2,1H3/b16-11+
InChIKeySVKIMUQNEZNUFU-LFIBNONCSA-N
XLogP2.85
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
The IUPAC name of (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine (CID 12926507) is (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine.
What is the SMILES notation for (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
The canonical SMILES for (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine is CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN2CCCCC2)c1.
What is the InChIKey of (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
The InChIKey is SVKIMUQNEZNUFU-LFIBNONCSA-N. The full InChI is InChI=1S/C16H26N4O2S2/c1-17-16(11-20(21)22)18-5-8-23-12-14-9-15(24-13-14)10-19-6-3-2-4-7-19/h9,11,13,17-18H,2-8,10,12H2,1H3/b16-11+.
What are the key properties of (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine?
(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine has a molecular weight of 370.54 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine is sourced from PubChem (CID 12926507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).