4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane

C18H26N2S — CID 79215323

IUPAC4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane
SMILESc1ccc2c(c1)SCC2CN1CCNC2(CCCCC2)C1
InChIInChI=1S/C18H26N2S/c1-4-8-18(9-5-1)14-20(11-10-19-18)12-15-13-21-17-7-3-2-6-16(15)17/h2-3,6-7,15,19H,1,4-5,8-14H2
InChIKeyPQPMBDNZAOYWNP-UHFFFAOYSA-N
MW302.49 g/mol
LogP3.48
Rot. Bonds2

About 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane

4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane (PubChem CID 79215323) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane
PubChem CID79215323
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane
SMILESc1ccc2c(c1)SCC2CN1CCNC2(CCCCC2)C1
InChIInChI=1S/C18H26N2S/c1-4-8-18(9-5-1)14-20(11-10-19-18)12-15-13-21-17-7-3-2-6-16(15)17/h2-3,6-7,15,19H,1,4-5,8-14H2
InChIKeyPQPMBDNZAOYWNP-UHFFFAOYSA-N
XLogP3.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane (CID 79215323) is 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane is c1ccc2c(c1)SCC2CN1CCNC2(CCCCC2)C1.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane?
The InChIKey is PQPMBDNZAOYWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-4-8-18(9-5-1)14-20(11-10-19-18)12-15-13-21-17-7-3-2-6-16(15)17/h2-3,6-7,15,19H,1,4-5,8-14H2.
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane?
4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane has a molecular weight of 302.49 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 79215323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).