[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone

C21H24F2N2OS — CID 45194313

IUPAC[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CCCN(Cc4cccc(F)c4F)C3)C2)s1
InChIInChI=1S/C21H24F2N2OS/c1-15-6-7-18(27-15)20(26)25-11-9-21(14-25)8-3-10-24(13-21)12-16-4-2-5-17(22)19(16)23/h2,4-7H,3,8-14H2,1H3
InChIKeyOAURJNXFJKMXRI-UHFFFAOYSA-N
MW390.50 g/mol
LogP4.46
Rot. Bonds3

About [9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone

[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 45194313) has the molecular formula C21H24F2N2OS and a molecular weight of 390.50 g/mol. Its IUPAC name is [9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID45194313
Molecular FormulaC21H24F2N2OS
Molecular Weight390.50 g/mol
Exact Mass390.16
IUPAC Name[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CCCN(Cc4cccc(F)c4F)C3)C2)s1
InChIInChI=1S/C21H24F2N2OS/c1-15-6-7-18(27-15)20(26)25-11-9-21(14-25)8-3-10-24(13-21)12-16-4-2-5-17(22)19(16)23/h2,4-7H,3,8-14H2,1H3
InChIKeyOAURJNXFJKMXRI-UHFFFAOYSA-N
XLogP4.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone (CID 45194313) is [9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCC3(CCCN(Cc4cccc(F)c4F)C3)C2)s1.
What is the InChIKey of [9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is OAURJNXFJKMXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2OS/c1-15-6-7-18(27-15)20(26)25-11-9-21(14-25)8-3-10-24(13-21)12-16-4-2-5-17(22)19(16)23/h2,4-7H,3,8-14H2,1H3.
What are the key properties of [9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone?
[9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 390.50 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 45194313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).