(1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C23H26N4O2S — CID 164634649

IUPAC(1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1cccc(-c2nc(CN3C[C@H]4CC[C@@H](C3)N(Cc3cscn3)C4=O)c(C)o2)c1
InChIInChI=1S/C23H26N4O2S/c1-15-4-3-5-17(8-15)22-25-21(16(2)29-22)12-26-9-18-6-7-20(11-26)27(23(18)28)10-19-13-30-14-24-19/h3-5,8,13-14,18,20H,6-7,9-12H2,1-2H3/t18-,20+/m1/s1
InChIKeyRFOHGIUIJKVHHZ-QUCCMNQESA-N
MW422.55 g/mol
LogP4.04
Rot. Bonds5

About (1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 164634649) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is (1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID164634649
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name(1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1cccc(-c2nc(CN3C[C@H]4CC[C@@H](C3)N(Cc3cscn3)C4=O)c(C)o2)c1
InChIInChI=1S/C23H26N4O2S/c1-15-4-3-5-17(8-15)22-25-21(16(2)29-22)12-26-9-18-6-7-20(11-26)27(23(18)28)10-19-13-30-14-24-19/h3-5,8,13-14,18,20H,6-7,9-12H2,1-2H3/t18-,20+/m1/s1
InChIKeyRFOHGIUIJKVHHZ-QUCCMNQESA-N
XLogP4.04
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 164634649) is (1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1cccc(-c2nc(CN3C[C@H]4CC[C@@H](C3)N(Cc3cscn3)C4=O)c(C)o2)c1.
What is the InChIKey of (1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is RFOHGIUIJKVHHZ-QUCCMNQESA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-15-4-3-5-17(8-15)22-25-21(16(2)29-22)12-26-9-18-6-7-20(11-26)27(23(18)28)10-19-13-30-14-24-19/h3-5,8,13-14,18,20H,6-7,9-12H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of (1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 422.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 164634649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).