(3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone

C20H27FN2O2S — CID 131948234

IUPAC(3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCc1cc(F)cc(C(=O)N2CCC3(CC2)CN(C2CCSC2)CCO3)c1
InChIInChI=1S/C20H27FN2O2S/c1-15-10-16(12-17(21)11-15)19(24)22-5-3-20(4-6-22)14-23(7-8-25-20)18-2-9-26-13-18/h10-12,18H,2-9,13-14H2,1H3
InChIKeyGFOKXMPRCBYYHN-UHFFFAOYSA-N
MW378.51 g/mol
LogP2.95
Rot. Bonds2

About (3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone

(3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (PubChem CID 131948234) has the molecular formula C20H27FN2O2S and a molecular weight of 378.51 g/mol. Its IUPAC name is (3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
PubChem CID131948234
Molecular FormulaC20H27FN2O2S
Molecular Weight378.51 g/mol
Exact Mass378.18
IUPAC Name(3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
SMILESCc1cc(F)cc(C(=O)N2CCC3(CC2)CN(C2CCSC2)CCO3)c1
InChIInChI=1S/C20H27FN2O2S/c1-15-10-16(12-17(21)11-15)19(24)22-5-3-20(4-6-22)14-23(7-8-25-20)18-2-9-26-13-18/h10-12,18H,2-9,13-14H2,1H3
InChIKeyGFOKXMPRCBYYHN-UHFFFAOYSA-N
XLogP2.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone
CID 163311412
(3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 131891303
N-[9-(3,5-dimethylbenzoyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 131680205
(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 17250049
(3-fluoro-5-methylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559740
1-(3-fluoro-5-methylbenzoyl)piperidine-4-carboxamide
CID 119138735
3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one
CID 131926433
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 113396040
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 128716146
1-(3-fluoro-5-methylbenzoyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162578
acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 154907465
(3-methylphenyl)-[(5R)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97374282

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone (CID 131948234) is (3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is Cc1cc(F)cc(C(=O)N2CCC3(CC2)CN(C2CCSC2)CCO3)c1.
What is the InChIKey of (3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is GFOKXMPRCBYYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2S/c1-15-10-16(12-17(21)11-15)19(24)22-5-3-20(4-6-22)14-23(7-8-25-20)18-2-9-26-13-18/h10-12,18H,2-9,13-14H2,1H3.
What are the key properties of (3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone?
(3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 378.51 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-methylphenyl)-[4-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 131948234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).