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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Related Compounds

3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride
CID 120782272
1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 122046714
3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134740
1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110022549
(2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119856097
5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid
CID 122125407
2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908226
2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120907158
1-morpholin-4-yl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-2-amine
CID 119108046
5-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-2-ethyl-1,3-thiazole
CID 120906886
5-[(5-bromothiophen-2-yl)methyl]-5-azaspiro[2.4]heptane
CID 131000912
2-[(4-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906918

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).