2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane

C19H23N3O2S — CID 120907511

IUPAC2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane
SMILESO=[N+]([O-])c1ccccc1-c1ccc(CN2CCC3(CCNCC3)C2)s1
InChIInChI=1S/C19H23N3O2S/c23-22(24)17-4-2-1-3-16(17)18-6-5-15(25-18)13-21-12-9-19(14-21)7-10-20-11-8-19/h1-6,20H,7-14H2
InChIKeyZZDSWPGHQKJCTC-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.90
Rot. Bonds4

About 2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane

2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane (PubChem CID 120907511) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane
PubChem CID120907511
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane
SMILESO=[N+]([O-])c1ccccc1-c1ccc(CN2CCC3(CCNCC3)C2)s1
InChIInChI=1S/C19H23N3O2S/c23-22(24)17-4-2-1-3-16(17)18-6-5-15(25-18)13-21-12-9-19(14-21)7-10-20-11-8-19/h1-6,20H,7-14H2
InChIKeyZZDSWPGHQKJCTC-UHFFFAOYSA-N
XLogP3.90
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane?
The IUPAC name of 2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane (CID 120907511) is 2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane is O=[N+]([O-])c1ccccc1-c1ccc(CN2CCC3(CCNCC3)C2)s1.
What is the InChIKey of 2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane?
The InChIKey is ZZDSWPGHQKJCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c23-22(24)17-4-2-1-3-16(17)18-6-5-15(25-18)13-21-12-9-19(14-21)7-10-20-11-8-19/h1-6,20H,7-14H2.
What are the key properties of 2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane?
2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane has a molecular weight of 357.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 120907511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).