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

C21H29N3O3S — CID 97483105

IUPAC3,5-dimethyl-4-[[(5S)-2-(4-methylphenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole
SMILESCc1ccc(S(=O)(=O)N2CC[C@]3(CCCN(Cc4c(C)noc4C)C3)C2)cc1
InChIInChI=1S/C21H29N3O3S/c1-16-5-7-19(8-6-16)28(25,26)24-12-10-21(15-24)9-4-11-23(14-21)13-20-17(2)22-27-18(20)3/h5-8H,4,9-15H2,1-3H3/t21-/m0/s1
InChIKeyIPNUHFHEZQWMNE-NRFANRHFSA-N
MW403.55 g/mol
LogP3.28
Rot. Bonds4

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

3,5-dimethyl-4-[[(5S)-2-(4-methylphenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole (PubChem CID 97483105) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[(5S)-2-(4-methylphenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[(5S)-2-(4-methylphenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole
PubChem CID97483105
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name3,5-dimethyl-4-[[(5S)-2-(4-methylphenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole
SMILESCc1ccc(S(=O)(=O)N2CC[C@]3(CCCN(Cc4c(C)noc4C)C3)C2)cc1
InChIInChI=1S/C21H29N3O3S/c1-16-5-7-19(8-6-16)28(25,26)24-12-10-21(15-24)9-4-11-23(14-21)13-20-17(2)22-27-18(20)3/h5-8H,4,9-15H2,1-3H3/t21-/m0/s1
InChIKeyIPNUHFHEZQWMNE-NRFANRHFSA-N
XLogP3.28
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(5S)-2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97483085
4-[(2-cyclopropylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-3,5-dimethyl-1,2-oxazole
CID 131640043
4-[[(5S)-2-benzylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97483078
4-[[(5R)-2-benzyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97483058
3,5-dimethyl-4-[[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole
CID 134074834
2-[(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-N,N-dimethylacetamide
CID 97482371
[(5S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-morpholin-4-ylmethanone
CID 97483169
(5S)-2-(4-fluorophenyl)sulfonyl-9-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane
CID 97483247
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5S)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 25365402
N-cyclopropyl-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 118744023
(5R)-9-[(3-methoxyphenyl)methyl]-2-(4-methoxyphenyl)sulfonyl-2,9-diazaspiro[4.5]decane
CID 97482730
4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 110646655

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[(5S)-2-(4-methylphenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[(5S)-2-(4-methylphenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole (CID 97483105) is 3,5-dimethyl-4-[[(5S)-2-(4-methylphenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[(5S)-2-(4-methylphenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[(5S)-2-(4-methylphenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole is Cc1ccc(S(=O)(=O)N2CC[C@]3(CCCN(Cc4c(C)noc4C)C3)C2)cc1.
What is the InChIKey of 3,5-dimethyl-4-[[(5S)-2-(4-methylphenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole?
The InChIKey is IPNUHFHEZQWMNE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-16-5-7-19(8-6-16)28(25,26)24-12-10-21(15-24)9-4-11-23(14-21)13-20-17(2)22-27-18(20)3/h5-8H,4,9-15H2,1-3H3/t21-/m0/s1.
What are the key properties of 3,5-dimethyl-4-[[(5S)-2-(4-methylphenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole?
3,5-dimethyl-4-[[(5S)-2-(4-methylphenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole has a molecular weight of 403.55 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[(5S)-2-(4-methylphenyl)sulfonyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 97483105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).