3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid

C20H31NO4S — CID 57401131

IUPAC3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid
SMILESCC1(C)CCCN(CCCC2CCCc3sccc32)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H29NS.C2H2O4/c1-18(2)10-5-12-19(14-18)11-4-7-15-6-3-8-17-16(15)9-13-20-17;3-1(4)2(5)6/h9,13,15H,3-8,10-12,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNVSQCFOBNAKGHF-UHFFFAOYSA-N
MW381.54 g/mol
LogP4.23
Rot. Bonds4

About 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid

3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid (PubChem CID 57401131) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid
PubChem CID57401131
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Name3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid
SMILESCC1(C)CCCN(CCCC2CCCc3sccc32)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H29NS.C2H2O4/c1-18(2)10-5-12-19(14-18)11-4-7-15-6-3-8-17-16(15)9-13-20-17;3-1(4)2(5)6/h9,13,15H,3-8,10-12,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNVSQCFOBNAKGHF-UHFFFAOYSA-N
XLogP4.23
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,3-Dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;hydrochloride
CID 57397697
3,3-Dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine
CID 10661277
Oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 68917803
4-[3,5-Bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid
CID 87621933
3-(1-Ethylpiperidin-4-yl)-1-benzothiophene-6-carbonitrile;oxalic acid
CID 9928830
3-(1-Ethylpiperidin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid
CID 18797431
Oxalic acid;4-phenyl-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine
CID 24983467
(2E)-N-benzyl-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)-N-methylethanamine;oxalic acid
CID 24983485
1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-phenylpiperidine;oxalic acid
CID 24983487
1-[(2E)-2-(6,7-dihydro-5H-1-benzothiophen-4-ylidene)ethyl]-4-methylpiperidine;oxalic acid
CID 24983488
Oxalic acid;2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-1,3-dihydroisoindole
CID 24983492
N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid
CID 24983510

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid?
The IUPAC name of 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid (CID 57401131) is 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid.
What is the SMILES notation for 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid?
The canonical SMILES for 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid is CC1(C)CCCN(CCCC2CCCc3sccc32)C1.O=C(O)C(=O)O.
What is the InChIKey of 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid?
The InChIKey is NVSQCFOBNAKGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS.C2H2O4/c1-18(2)10-5-12-19(14-18)11-4-7-15-6-3-8-17-16(15)9-13-20-17;3-1(4)2(5)6/h9,13,15H,3-8,10-12,14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid?
3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid has a molecular weight of 381.54 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid is sourced from PubChem (CID 57401131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).