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

C17H18FN3OS — CID 72892934

IUPAC(1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@H]2CC[C@@H]1CN(c1nc(-c3ccc(F)cc3)cs1)C2
InChIInChI=1S/C17H18FN3OS/c1-20-14-7-4-12(16(20)22)8-21(9-14)17-19-15(10-23-17)11-2-5-13(18)6-3-11/h2-3,5-6,10,12,14H,4,7-9H2,1H3/t12-,14+/m0/s1
InChIKeyDONLVLPUGKFLDO-GXTWGEPZSA-N
MW331.42 g/mol
LogP3.01
Rot. Bonds2

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

(1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72892934) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is (1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID72892934
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name(1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@H]2CC[C@@H]1CN(c1nc(-c3ccc(F)cc3)cs1)C2
InChIInChI=1S/C17H18FN3OS/c1-20-14-7-4-12(16(20)22)8-21(9-14)17-19-15(10-23-17)11-2-5-13(18)6-3-11/h2-3,5-6,10,12,14H,4,7-9H2,1H3/t12-,14+/m0/s1
InChIKeyDONLVLPUGKFLDO-GXTWGEPZSA-N
XLogP3.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-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

Related Compounds

4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole
CID 124744189
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N,N-dimethylpyrrolidin-3-amine
CID 133372230
3-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]thiolane 1,1-dioxide
CID 133383433
(1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6568069
3-ethyl-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-4-amine
CID 166238024
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-azabicyclo[2.2.2]octan-3-one
CID 25007104
(4-fluorophenyl)-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]methanol
CID 133372528
2-(4-ethoxypiperidin-1-yl)-4-(4-fluorophenyl)-1,3-thiazole
CID 133371636
4-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole
CID 166227981
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 133371229
cyclohexyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 1438379
1-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133371083

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72892934) is (1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CN1C(=O)[C@H]2CC[C@@H]1CN(c1nc(-c3ccc(F)cc3)cs1)C2.
What is the InChIKey of (1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is DONLVLPUGKFLDO-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-20-14-7-4-12(16(20)22)8-21(9-14)17-19-15(10-23-17)11-2-5-13(18)6-3-11/h2-3,5-6,10,12,14H,4,7-9H2,1H3/t12-,14+/m0/s1.
What are the key properties of (1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 331.42 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72892934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).