1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine

C18H26N2S — CID 79228410

IUPAC1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine
SMILESc1ccc2c(c1)CC(CN1CCCCC1C1CCCN1)S2
InChIInChI=1S/C18H26N2S/c1-2-9-18-14(6-1)12-15(21-18)13-20-11-4-3-8-17(20)16-7-5-10-19-16/h1-2,6,9,15-17,19H,3-5,7-8,10-13H2
InChIKeyYFRDEKMAVGMFAX-UHFFFAOYSA-N
MW302.49 g/mol
LogP3.31
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine (PubChem CID 79228410) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine
PubChem CID79228410
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine
SMILESc1ccc2c(c1)CC(CN1CCCCC1C1CCCN1)S2
InChIInChI=1S/C18H26N2S/c1-2-9-18-14(6-1)12-15(21-18)13-20-11-4-3-8-17(20)16-7-5-10-19-16/h1-2,6,9,15-17,19H,3-5,7-8,10-13H2
InChIKeyYFRDEKMAVGMFAX-UHFFFAOYSA-N
XLogP3.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperidin-2-yl]methanamine
CID 79222902
2-(chloromethyl)-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperidine
CID 79223787
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylpyrrolidine
CID 79318516
(2R)-1-benzyl-2-[(2R)-pyrrolidin-2-yl]piperidine
CID 124710332
3-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperazine
CID 79223714
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperidine
CID 18545992
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane
CID 79319950
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpiperidine-2-carboxamide
CID 79315103
(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
CID 178143612
1-(2,2-difluoro-2-phenylethyl)-2-pyrrolidin-2-ylpiperidine
CID 116790042
[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylpiperidin-2-yl]methanamine
CID 79228637
1-cyclopentyl-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperazine
CID 79311786

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine (CID 79228410) is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine is c1ccc2c(c1)CC(CN1CCCCC1C1CCCN1)S2.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine?
The InChIKey is YFRDEKMAVGMFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-2-9-18-14(6-1)12-15(21-18)13-20-11-4-3-8-17(20)16-7-5-10-19-16/h1-2,6,9,15-17,19H,3-5,7-8,10-13H2.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine?
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine has a molecular weight of 302.49 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-pyrrolidin-2-ylpiperidine is sourced from PubChem (CID 79228410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).