4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole

C20H26FN3O3S — CID 97483085

IUPAC4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CCC[C@]2(CCN(S(=O)(=O)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C20H26FN3O3S/c1-15-19(16(2)27-22-15)12-23-10-3-8-20(13-23)9-11-24(14-20)28(25,26)18-6-4-17(21)5-7-18/h4-7H,3,8-14H2,1-2H3/t20-/m0/s1
InChIKeyRWDRVXBKEZEZGL-FQEVSTJZSA-N
MW407.51 g/mol
LogP3.11
Rot. Bonds4

About 4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 97483085) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID97483085
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CCC[C@]2(CCN(S(=O)(=O)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C20H26FN3O3S/c1-15-19(16(2)27-22-15)12-23-10-3-8-20(13-23)9-11-24(14-20)28(25,26)18-6-4-17(21)5-7-18/h4-7H,3,8-14H2,1-2H3/t20-/m0/s1
InChIKeyRWDRVXBKEZEZGL-FQEVSTJZSA-N
XLogP3.11
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methanone, [1-(3,5-dimethyl-4-isoxazolylsulfonyl)-4-piperidinyl]phenyl-
CID 604700
3,5-Dimethyl-N-{2-[4-(4-Methylbenzyl)piperidin-1-Yl]-3,4-Dioxocyclobut-1-En-1-Yl}-1,2-Oxazole-4-Sulfonamide
CID 90684390
3,5-dimethyl-N-(2-phenylethyl)-N-(phenylmethyl)-4-isoxazolesulfonamide
CID 3239540
N-benzyl-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 2741492
N-(1-benzylpiperidin-4-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 5308247
5-[(E)-2-(dimethylamino)ethenyl]-N-[(4-fluorophenyl)methyl]-N,3-dimethyl-1,2-oxazole-4-sulfonamide
CID 11559425
N-[2-(Dimethylamino)ethyl]-N-ethyl-1-({5-[(1E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-YL}sulfonyl)piperidine-4-carboxamide
CID 16029337
1-({5-[(1E)-2-(2-Fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-YL}sulfonyl)-N-methylpiperidine-4-carboxamide
CID 20969687
N,N-Diethyl-1-({3-methyl-5-[(1E)-2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-YL}sulfonyl)piperidine-4-carboxamide
CID 20969762
(3-Ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 25161794
N-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 60148981
N-[3,4-dioxo-2-[4-(2-phenylethyl)piperidin-1-yl]cyclobuten-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 118737854

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 97483085) is 4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CN1CCC[C@]2(CCN(S(=O)(=O)c3ccc(F)cc3)C2)C1.
What is the InChIKey of 4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is RWDRVXBKEZEZGL-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-15-19(16(2)27-22-15)12-23-10-3-8-20(13-23)9-11-24(14-20)28(25,26)18-6-4-17(21)5-7-18/h4-7H,3,8-14H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 407.51 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 97483085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).