2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

C19H19F2N3O2S — CID 177117709

IUPAC2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(c1cscn1)N1CCC2(CC1)CCN(Cc1cc(F)ccc1F)C2=O
InChIInChI=1S/C19H19F2N3O2S/c20-14-1-2-15(21)13(9-14)10-24-8-5-19(18(24)26)3-6-23(7-4-19)17(25)16-11-27-12-22-16/h1-2,9,11-12H,3-8,10H2
InChIKeyYSQSJEPGEMXZEW-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.08
Rot. Bonds3

About 2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 177117709) has the molecular formula C19H19F2N3O2S and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID177117709
Molecular FormulaC19H19F2N3O2S
Molecular Weight391.44 g/mol
Exact Mass391.12
IUPAC Name2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(c1cscn1)N1CCC2(CC1)CCN(Cc1cc(F)ccc1F)C2=O
InChIInChI=1S/C19H19F2N3O2S/c20-14-1-2-15(21)13(9-14)10-24-8-5-19(18(24)26)3-6-23(7-4-19)17(25)16-11-27-12-22-16/h1-2,9,11-12H,3-8,10H2
InChIKeyYSQSJEPGEMXZEW-UHFFFAOYSA-N
XLogP3.08
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (CID 177117709) is 2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is O=C(c1cscn1)N1CCC2(CC1)CCN(Cc1cc(F)ccc1F)C2=O.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is YSQSJEPGEMXZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S/c20-14-1-2-15(21)13(9-14)10-24-8-5-19(18(24)26)3-6-23(7-4-19)17(25)16-11-27-12-22-16/h1-2,9,11-12H,3-8,10H2.
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 391.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 177117709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).