[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone

C22H20F2N6OS — CID 139482430

IUPAC[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3[C@H]4CC[C@H](c5cc(C(F)F)nc6ncnn56)[C@@H]3CC4)cc2s1
InChIInChI=1S/C22H20F2N6OS/c1-11-27-15-6-2-12(8-19(15)32-11)21(31)29-13-3-5-14(17(29)7-4-13)18-9-16(20(23)24)28-22-25-10-26-30(18)22/h2,6,8-10,13-14,17,20H,3-5,7H2,1H3/t13-,14-,17-/m0/s1
InChIKeyLTZSRRMHHDBNCN-ZQIUZPCESA-N
MW454.51 g/mol
LogP4.53
Rot. Bonds3

About [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone

[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone (PubChem CID 139482430) has the molecular formula C22H20F2N6OS and a molecular weight of 454.51 g/mol. Its IUPAC name is [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone.

Molecular Properties

Compound Name[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone
PubChem CID139482430
Molecular FormulaC22H20F2N6OS
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3[C@H]4CC[C@H](c5cc(C(F)F)nc6ncnn56)[C@@H]3CC4)cc2s1
InChIInChI=1S/C22H20F2N6OS/c1-11-27-15-6-2-12(8-19(15)32-11)21(31)29-13-3-5-14(17(29)7-4-13)18-9-16(20(23)24)28-22-25-10-26-30(18)22/h2,6,8-10,13-14,17,20H,3-5,7H2,1H3/t13-,14-,17-/m0/s1
InChIKeyLTZSRRMHHDBNCN-ZQIUZPCESA-N
XLogP4.53
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone with MolForge

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Related Compounds

[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;sulfane
CID 158138240
(3-chloro-4-methylphenyl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane
CID 162032589
[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
CID 139482036
[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane
CID 157259220
[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-isoquinolin-6-ylmethanone;sulfane
CID 157296641
[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methylfuran-2-yl)methanone;sulfane
CID 159381378
1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 153429748
1,3-benzoxazol-6-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482352
(3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482369
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 139481957
1,3-benzoxazol-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482365
(4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 142340944

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone?
The IUPAC name of [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone (CID 139482430) is [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone.
What is the SMILES notation for [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone?
The canonical SMILES for [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone is Cc1nc2ccc(C(=O)N3[C@H]4CC[C@H](c5cc(C(F)F)nc6ncnn56)[C@@H]3CC4)cc2s1.
What is the InChIKey of [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone?
The InChIKey is LTZSRRMHHDBNCN-ZQIUZPCESA-N. The full InChI is InChI=1S/C22H20F2N6OS/c1-11-27-15-6-2-12(8-19(15)32-11)21(31)29-13-3-5-14(17(29)7-4-13)18-9-16(20(23)24)28-22-25-10-26-30(18)22/h2,6,8-10,13-14,17,20H,3-5,7H2,1H3/t13-,14-,17-/m0/s1.
What are the key properties of [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone?
[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone has a molecular weight of 454.51 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone is sourced from PubChem (CID 139482430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).