(4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone

C15H24F2N2O3S — CID 146114590

IUPAC(4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
SMILES[H]N=S1(=O)CCC2(CC1)CN(C(=O)C1CCC(F)(F)CC1)CCO2
InChIInChI=1S/C15H24F2N2O3S/c16-15(17)3-1-12(2-4-15)13(20)19-7-8-22-14(11-19)5-9-23(18,21)10-6-14/h12,18H,1-11H2
InChIKeyQRCYZDQDOKNVMM-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.25
Rot. Bonds1

About (4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone

(4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone (PubChem CID 146114590) has the molecular formula C15H24F2N2O3S and a molecular weight of 350.43 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
PubChem CID146114590
Molecular FormulaC15H24F2N2O3S
Molecular Weight350.43 g/mol
Exact Mass350.15
IUPAC Name(4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
SMILES[H]N=S1(=O)CCC2(CC1)CN(C(=O)C1CCC(F)(F)CC1)CCO2
InChIInChI=1S/C15H24F2N2O3S/c16-15(17)3-1-12(2-4-15)13(20)19-7-8-22-14(11-19)5-9-23(18,21)10-6-14/h12,18H,1-11H2
InChIKeyQRCYZDQDOKNVMM-UHFFFAOYSA-N
XLogP2.25
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxothian-3-yl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone
CID 122134875
cyclopropyl-[3-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)piperidin-1-yl]methanone
CID 102553114
N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide
CID 146114368
(9-amino-1-oxa-4-azaspiro[5.5]undecan-4-yl)-cyclobutylmethanone
CID 165470181
2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
CID 146114594
6-oxa-9-azaspiro[4.5]decan-9-yl-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]methanone
CID 97232339
6-oxa-9-azaspiro[4.5]decan-9-yl-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone
CID 97232340
2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
CID 146114596
(4,4-difluorocyclohexyl)-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 110159642
(4,4-difluorocyclohexyl)-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 124940455
(2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one
CID 146114585
(3,3-difluorocyclopentyl)-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 131008066

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone (CID 146114590) is (4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone is [H]N=S1(=O)CCC2(CC1)CN(C(=O)C1CCC(F)(F)CC1)CCO2.
What is the InChIKey of (4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is QRCYZDQDOKNVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N2O3S/c16-15(17)3-1-12(2-4-15)13(20)19-7-8-22-14(11-19)5-9-23(18,21)10-6-14/h12,18H,1-11H2.
What are the key properties of (4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
(4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 350.43 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 146114590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).