1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine

C17H25NO2S — CID 105016956

IUPAC1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
SMILESCNC(c1cc2c(s1)CCC2)C1CCOC2(CCOC2)C1
InChIInChI=1S/C17H25NO2S/c1-18-16(15-9-12-3-2-4-14(12)21-15)13-5-7-20-17(10-13)6-8-19-11-17/h9,13,16,18H,2-8,10-11H2,1H3
InChIKeyNHWKTKVBUBXBSQ-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.08
Rot. Bonds3

About 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine

1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine (PubChem CID 105016956) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
PubChem CID105016956
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
SMILESCNC(c1cc2c(s1)CCC2)C1CCOC2(CCOC2)C1
InChIInChI=1S/C17H25NO2S/c1-18-16(15-9-12-3-2-4-14(12)21-15)13-5-7-20-17(10-13)6-8-19-11-17/h9,13,16,18H,2-8,10-11H2,1H3
InChIKeyNHWKTKVBUBXBSQ-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dioxaspiro[4.5]decan-9-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 115823293
1-cyclobutyl-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 105049312
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016692
N-[(4,5-dimethylthiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105017030
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
CID 105012049
5-oxaspiro[3.5]nonan-8-yl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 105010365
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(oxolan-3-yl)methyl]ethanamine
CID 115856695
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methyl-1-(6-methyl-2-pyridinyl)methanamine
CID 79914297
1-(2,5-dibromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 105017245
1-(2,6-dimethyl-3-pyridinyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 105170298
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methyl-1-(4-methylthiadiazol-5-yl)methanamine
CID 105170316
1-(4-chloro-3-methylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine
CID 105017166

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine?
The IUPAC name of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine (CID 105016956) is 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine?
The canonical SMILES for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine is CNC(c1cc2c(s1)CCC2)C1CCOC2(CCOC2)C1.
What is the InChIKey of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine?
The InChIKey is NHWKTKVBUBXBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-18-16(15-9-12-3-2-4-14(12)21-15)13-5-7-20-17(10-13)6-8-19-11-17/h9,13,16,18H,2-8,10-11H2,1H3.
What are the key properties of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine?
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine has a molecular weight of 307.46 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methylmethanamine is sourced from PubChem (CID 105016956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).