4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole

C17H20FN3S — CID 124744189

IUPAC4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole
SMILESCN1[C@H]2CC[C@H]1CN(c1nc(-c3ccc(F)cc3)cs1)CC2
InChIInChI=1S/C17H20FN3S/c1-20-14-6-7-15(20)10-21(9-8-14)17-19-16(11-22-17)12-2-4-13(18)5-3-12/h2-5,11,14-15H,6-10H2,1H3/t14-,15-/m0/s1
InChIKeyZVGOMOOCZWQRET-GJZGRUSLSA-N
MW317.43 g/mol
LogP3.62
Rot. Bonds2

About 4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole

4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole (PubChem CID 124744189) has the molecular formula C17H20FN3S and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole
PubChem CID124744189
Molecular FormulaC17H20FN3S
Molecular Weight317.43 g/mol
Exact Mass317.14
IUPAC Name4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole
SMILESCN1[C@H]2CC[C@H]1CN(c1nc(-c3ccc(F)cc3)cs1)CC2
InChIInChI=1S/C17H20FN3S/c1-20-14-6-7-15(20)10-21(9-8-14)17-19-16(11-22-17)12-2-4-13(18)5-3-12/h2-5,11,14-15H,6-10H2,1H3/t14-,15-/m0/s1
InChIKeyZVGOMOOCZWQRET-GJZGRUSLSA-N
XLogP3.62
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N,N-dimethylpyrrolidin-3-amine
CID 133372230
(1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72892934
3-ethyl-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-4-amine
CID 166238024
(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
(3R,4R)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
CID 70737802
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 133371960
3-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]thiolane 1,1-dioxide
CID 133383433
7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide
CID 167991575
(3S,4S)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
CID 155916420

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole?
The IUPAC name of 4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole (CID 124744189) is 4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole is CN1[C@H]2CC[C@H]1CN(c1nc(-c3ccc(F)cc3)cs1)CC2.
What is the InChIKey of 4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole?
The InChIKey is ZVGOMOOCZWQRET-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H20FN3S/c1-20-14-6-7-15(20)10-21(9-8-14)17-19-16(11-22-17)12-2-4-13(18)5-3-12/h2-5,11,14-15H,6-10H2,1H3/t14-,15-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole?
4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole has a molecular weight of 317.43 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole is sourced from PubChem (CID 124744189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).