4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane

C18H24N2S — CID 65451106

IUPAC4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane
SMILESCC1CNC2(CCCCC2)CN1c1ccc2sccc2c1
InChIInChI=1S/C18H24N2S/c1-14-12-19-18(8-3-2-4-9-18)13-20(14)16-5-6-17-15(11-16)7-10-21-17/h5-7,10-11,14,19H,2-4,8-9,12-13H2,1H3
InChIKeyIHWQUWHFYNZFDU-UHFFFAOYSA-N
MW300.47 g/mol
LogP4.40
Rot. Bonds1

About 4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane

4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane (PubChem CID 65451106) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane
PubChem CID65451106
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC Name4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane
SMILESCC1CNC2(CCCCC2)CN1c1ccc2sccc2c1
InChIInChI=1S/C18H24N2S/c1-14-12-19-18(8-3-2-4-9-18)13-20(14)16-5-6-17-15(11-16)7-10-21-17/h5-7,10-11,14,19H,2-4,8-9,12-13H2,1H3
InChIKeyIHWQUWHFYNZFDU-UHFFFAOYSA-N
XLogP4.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 107617374
4-(1,3-benzodioxol-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 64931054
9-(4-methoxyphenyl)-8-methyl-6,9-diazaspiro[4.5]decane
CID 64930155
9-(4-chlorophenyl)-8-methyl-6,9-diazaspiro[4.5]decane
CID 64933705
8-methyl-9-(4-methylsulfanylphenyl)-6,9-diazaspiro[4.5]decane
CID 64934883
4-(3-ethylphenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 64931877
4-(2,4-dibromophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 64946246
9-(2-chloro-4,6-difluorophenyl)-8-methyl-6,9-diazaspiro[4.5]decane
CID 83082636
4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 107640021
4-(4-fluoro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 79772370
2-[1-(8-methyl-6,9-diazaspiro[4.5]decan-9-yl)ethyl]-1,3-thiazole
CID 64939348
9-(4-chloro-2-fluorophenyl)-8-methyl-6,9-diazaspiro[4.5]decane
CID 64947975

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane (CID 65451106) is 4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane is CC1CNC2(CCCCC2)CN1c1ccc2sccc2c1.
What is the InChIKey of 4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane?
The InChIKey is IHWQUWHFYNZFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2S/c1-14-12-19-18(8-3-2-4-9-18)13-20(14)16-5-6-17-15(11-16)7-10-21-17/h5-7,10-11,14,19H,2-4,8-9,12-13H2,1H3.
What are the key properties of 4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane?
4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane has a molecular weight of 300.47 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-5-yl)-3-methyl-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 65451106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).