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

C18H21N5OS — CID 133114086

IUPAC4-[[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole
SMILESc1cc(CN2C[C@@H]3CC[C@H]2CN(Cc2cscn2)C3)c2nonc2c1
InChIInChI=1S/C18H21N5OS/c1-2-14(18-17(3-1)20-24-21-18)8-23-7-13-4-5-16(23)10-22(6-13)9-15-11-25-12-19-15/h1-3,11-13,16H,4-10H2/t13-,16+/m1/s1
InChIKeyWCZHXFMIXKGQBU-CJNGLKHVSA-N
MW355.47 g/mol
LogP2.78
Rot. Bonds4

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

4-[[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole (PubChem CID 133114086) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 4-[[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-[[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole
PubChem CID133114086
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name4-[[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole
SMILESc1cc(CN2C[C@@H]3CC[C@H]2CN(Cc2cscn2)C3)c2nonc2c1
InChIInChI=1S/C18H21N5OS/c1-2-14(18-17(3-1)20-24-21-18)8-23-7-13-4-5-16(23)10-22(6-13)9-15-11-25-12-19-15/h1-3,11-13,16H,4-10H2/t13-,16+/m1/s1
InChIKeyWCZHXFMIXKGQBU-CJNGLKHVSA-N
XLogP2.78
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole 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 4-[[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole?
The IUPAC name of 4-[[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole (CID 133114086) is 4-[[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-[[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 4-[[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole is c1cc(CN2C[C@@H]3CC[C@H]2CN(Cc2cscn2)C3)c2nonc2c1.
What is the InChIKey of 4-[[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole?
The InChIKey is WCZHXFMIXKGQBU-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-2-14(18-17(3-1)20-24-21-18)8-23-7-13-4-5-16(23)10-22(6-13)9-15-11-25-12-19-15/h1-3,11-13,16H,4-10H2/t13-,16+/m1/s1.
What are the key properties of 4-[[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole?
4-[[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole has a molecular weight of 355.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 133114086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).