1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one

C20H32N2OS — CID 155537352

IUPAC1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one
SMILESCCCC(=O)N1CCC2(CCC(c3sccc3C)(N(C)C)CC2)C1
InChIInChI=1S/C20H32N2OS/c1-5-6-17(23)22-13-12-19(15-22)8-10-20(11-9-19,21(3)4)18-16(2)7-14-24-18/h7,14H,5-6,8-13,15H2,1-4H3
InChIKeyCVCNKMWXNHLQIV-UHFFFAOYSA-N
MW348.56 g/mol
LogP4.41
Rot. Bonds4

About 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one

1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one (PubChem CID 155537352) has the molecular formula C20H32N2OS and a molecular weight of 348.56 g/mol. Its IUPAC name is 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one
PubChem CID155537352
Molecular FormulaC20H32N2OS
Molecular Weight348.56 g/mol
Exact Mass348.22
IUPAC Name1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one
SMILESCCCC(=O)N1CCC2(CCC(c3sccc3C)(N(C)C)CC2)C1
InChIInChI=1S/C20H32N2OS/c1-5-6-17(23)22-13-12-19(15-22)8-10-20(11-9-19,21(3)4)18-16(2)7-14-24-18/h7,14H,5-6,8-13,15H2,1-4H3
InChIKeyCVCNKMWXNHLQIV-UHFFFAOYSA-N
XLogP4.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one?
The IUPAC name of 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one (CID 155537352) is 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one.
What is the SMILES notation for 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one?
The canonical SMILES for 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one is CCCC(=O)N1CCC2(CCC(c3sccc3C)(N(C)C)CC2)C1.
What is the InChIKey of 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one?
The InChIKey is CVCNKMWXNHLQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2OS/c1-5-6-17(23)22-13-12-19(15-22)8-10-20(11-9-19,21(3)4)18-16(2)7-14-24-18/h7,14H,5-6,8-13,15H2,1-4H3.
What are the key properties of 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one?
1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one has a molecular weight of 348.56 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one is sourced from PubChem (CID 155537352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).