[(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

C22H26F2N6OS4 — CID 158138240

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;sulfane
SMILESCc1nc2ccc(C(=O)N3[C@H]4CC[C@H](c5cc(C(F)F)nc6ncnn56)[C@@H]3CC4)cc2s1.S.S.S
InChIInChI=1S/C22H20F2N6OS.3H2S/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;3*1H2/t13-,14-,17-;;;/m0.../s1
InChIKeyFTPQDYXXUJCMOR-QXNIQAGPSA-N
MW556.76 g/mol
LogP4.87
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;sulfane

[(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 (PubChem CID 158138240) has the molecular formula C22H26F2N6OS4 and a molecular weight of 556.76 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;sulfane.

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;sulfane
PubChem CID158138240
Molecular FormulaC22H26F2N6OS4
Molecular Weight556.76 g/mol
Exact Mass556.10
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;sulfane
SMILESCc1nc2ccc(C(=O)N3[C@H]4CC[C@H](c5cc(C(F)F)nc6ncnn56)[C@@H]3CC4)cc2s1.S.S.S
InChIInChI=1S/C22H20F2N6OS.3H2S/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;3*1H2/t13-,14-,17-;;;/m0.../s1
InChIKeyFTPQDYXXUJCMOR-QXNIQAGPSA-N
XLogP4.87
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.76
LogP ≤ 54.87
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;sulfane with MolForge

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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;sulfane?
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;sulfane (CID 158138240) 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;sulfane.
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;sulfane?
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;sulfane is Cc1nc2ccc(C(=O)N3[C@H]4CC[C@H](c5cc(C(F)F)nc6ncnn56)[C@@H]3CC4)cc2s1.S.S.S.
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;sulfane?
The InChIKey is FTPQDYXXUJCMOR-QXNIQAGPSA-N. The full InChI is InChI=1S/C22H20F2N6OS.3H2S/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;3*1H2/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;sulfane?
[(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 has a molecular weight of 556.76 g/mol, XLogP of 4.87, 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;sulfane is sourced from PubChem (CID 158138240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).