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

C21H34N2OS — CID 155536757

IUPAC1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-methylbutan-1-one
SMILESCc1ccsc1C1(N(C)C)CCC2(CCN(C(=O)CC(C)C)C2)CC1
InChIInChI=1S/C21H34N2OS/c1-16(2)14-18(24)23-12-11-20(15-23)7-9-21(10-8-20,22(4)5)19-17(3)6-13-25-19/h6,13,16H,7-12,14-15H2,1-5H3
InChIKeyJMDXYPSUGVCCHS-UHFFFAOYSA-N
MW362.58 g/mol
LogP4.65
Rot. Bonds4

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

1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-methylbutan-1-one (PubChem CID 155536757) has the molecular formula C21H34N2OS and a molecular weight of 362.58 g/mol. Its IUPAC name is 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-methylbutan-1-one
PubChem CID155536757
Molecular FormulaC21H34N2OS
Molecular Weight362.58 g/mol
Exact Mass362.24
IUPAC Name1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-methylbutan-1-one
SMILESCc1ccsc1C1(N(C)C)CCC2(CCN(C(=O)CC(C)C)C2)CC1
InChIInChI=1S/C21H34N2OS/c1-16(2)14-18(24)23-12-11-20(15-23)7-9-21(10-8-20,22(4)5)19-17(3)6-13-25-19/h6,13,16H,7-12,14-15H2,1-5H3
InChIKeyJMDXYPSUGVCCHS-UHFFFAOYSA-N
XLogP4.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.58
LogP ≤ 54.65
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]-3-methylbutan-1-one?
The IUPAC name of 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-methylbutan-1-one (CID 155536757) is 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-methylbutan-1-one is Cc1ccsc1C1(N(C)C)CCC2(CCN(C(=O)CC(C)C)C2)CC1.
What is the InChIKey of 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-methylbutan-1-one?
The InChIKey is JMDXYPSUGVCCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2OS/c1-16(2)14-18(24)23-12-11-20(15-23)7-9-21(10-8-20,22(4)5)19-17(3)6-13-25-19/h6,13,16H,7-12,14-15H2,1-5H3.
What are the key properties of 1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-methylbutan-1-one?
1-[8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-methylbutan-1-one has a molecular weight of 362.58 g/mol, XLogP of 4.65, 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]-3-methylbutan-1-one is sourced from PubChem (CID 155536757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).