(1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

C19H25N3O4S — CID 135120650

IUPAC(1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCc1ncc(-c2ccc(C)c(S(=O)(=O)N3C[C@@H]4COC[C@H](C3)N(C)C4)c2)o1
InChIInChI=1S/C19H25N3O4S/c1-13-4-5-16(18-7-20-14(2)26-18)6-19(13)27(23,24)22-9-15-8-21(3)17(10-22)12-25-11-15/h4-7,15,17H,8-12H2,1-3H3/t15-,17+/m1/s1
InChIKeyFWPJGICZMAHYFQ-WBVHZDCISA-N
MW391.49 g/mol
LogP1.91
Rot. Bonds3

About (1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 135120650) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is (1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID135120650
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name(1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCc1ncc(-c2ccc(C)c(S(=O)(=O)N3C[C@@H]4COC[C@H](C3)N(C)C4)c2)o1
InChIInChI=1S/C19H25N3O4S/c1-13-4-5-16(18-7-20-14(2)26-18)6-19(13)27(23,24)22-9-15-8-21(3)17(10-22)12-25-11-15/h4-7,15,17H,8-12H2,1-3H3/t15-,17+/m1/s1
InChIKeyFWPJGICZMAHYFQ-WBVHZDCISA-N
XLogP1.91
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane with MolForge

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Related Compounds

5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole
CID 20958962
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole
CID 20958920
(1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155910021
2-cyclopropyl-5-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole
CID 20959137
5-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-oxazole
CID 20958910
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 146041234
N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N,2-dimethyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 131902198
N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 131923148
2-methyl-5-(2-methyl-1,3-oxazol-5-yl)-N-[4-(1,2-oxazol-5-yl)phenyl]benzenesulfonamide
CID 20958983
N-(2-methoxyphenyl)-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 20958977
N-(3-chloro-2-methylphenyl)-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 20958925
5-(2-cyclopropyl-1,3-oxazol-5-yl)-2-methylbenzenesulfonamide
CID 122187167

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 135120650) is (1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is Cc1ncc(-c2ccc(C)c(S(=O)(=O)N3C[C@@H]4COC[C@H](C3)N(C)C4)c2)o1.
What is the InChIKey of (1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is FWPJGICZMAHYFQ-WBVHZDCISA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-13-4-5-16(18-7-20-14(2)26-18)6-19(13)27(23,24)22-9-15-8-21(3)17(10-22)12-25-11-15/h4-7,15,17H,8-12H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of (1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 391.49 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 135120650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).