1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine]

C19H20N2O3S — CID 67726112

IUPAC1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine]
SMILESO=[N+]([O-])c1ccc(CCN2CCC3(CC2)Oc2ccccc2S3)cc1
InChIInChI=1S/C19H20N2O3S/c22-21(23)16-7-5-15(6-8-16)9-12-20-13-10-19(11-14-20)24-17-3-1-2-4-18(17)25-19/h1-8H,9-14H2
InChIKeyDBRAAUHGMOFGKM-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.11
Rot. Bonds4

About 1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine]

1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine] (PubChem CID 67726112) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine].

Molecular Properties

Compound Name1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine]
PubChem CID67726112
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine]
SMILESO=[N+]([O-])c1ccc(CCN2CCC3(CC2)Oc2ccccc2S3)cc1
InChIInChI=1S/C19H20N2O3S/c22-21(23)16-7-5-15(6-8-16)9-12-20-13-10-19(11-14-20)24-17-3-1-2-4-18(17)25-19/h1-8H,9-14H2
InChIKeyDBRAAUHGMOFGKM-UHFFFAOYSA-N
XLogP4.11
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
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

4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412
2-methyl-1'-[2-(4-nitrophenyl)ethyl]spiro[2,5-dihydro-1,4-benzodioxepine-3,4'-piperidine];oxalic acid
CID 13476081
(3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride
CID 70588703
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439
1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile
CID 48939342
N-methyl-1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 119923248
4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine
CID 20536583
4-fluoro-N-(4-fluorophenyl)-N-[3-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]propyl]aniline
CID 11454454
1-[2-(4-nitrophenyl)ethyl]pyridin-2-one
CID 116618476

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine]?
The IUPAC name of 1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine] (CID 67726112) is 1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine].
What is the SMILES notation for 1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine]?
The canonical SMILES for 1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine] is O=[N+]([O-])c1ccc(CCN2CCC3(CC2)Oc2ccccc2S3)cc1.
What is the InChIKey of 1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine]?
The InChIKey is DBRAAUHGMOFGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-21(23)16-7-5-15(6-8-16)9-12-20-13-10-19(11-14-20)24-17-3-1-2-4-18(17)25-19/h1-8H,9-14H2.
What are the key properties of 1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine]?
1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine] has a molecular weight of 356.45 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine] is sourced from PubChem (CID 67726112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).