2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone

C23H28FN7OS2 — CID 154653788

IUPAC2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)N4CCC5(CNC5)C4)cc3s2)nc1
InChIInChI=1S/C23H28FN7OS2/c1-14(7-26-21-27-9-15(33-2)10-28-21)8-29-22-30-18-6-17(24)16(5-19(18)34-22)20(32)31-4-3-23(13-31)11-25-12-23/h5-6,9-10,14,25H,3-4,7-8,11-13H2,1-2H3,(H,29,30)(H,26,27,28)/t14-/m0/s1
InChIKeyBTQWLBJTJKBYQX-AWEZNQCLSA-N
MW501.66 g/mol
LogP3.54
Rot. Bonds8

About 2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone

2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653788) has the molecular formula C23H28FN7OS2 and a molecular weight of 501.66 g/mol. Its IUPAC name is 2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653788
Molecular FormulaC23H28FN7OS2
Molecular Weight501.66 g/mol
Exact Mass501.18
IUPAC Name2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)N4CCC5(CNC5)C4)cc3s2)nc1
InChIInChI=1S/C23H28FN7OS2/c1-14(7-26-21-27-9-15(33-2)10-28-21)8-29-22-30-18-6-17(24)16(5-19(18)34-22)20(32)31-4-3-23(13-31)11-25-12-23/h5-6,9-10,14,25H,3-4,7-8,11-13H2,1-2H3,(H,29,30)(H,26,27,28)/t14-/m0/s1
InChIKeyBTQWLBJTJKBYQX-AWEZNQCLSA-N
XLogP3.54
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of 2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653788) is 2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for 2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for 2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)N4CCC5(CNC5)C4)cc3s2)nc1.
What is the InChIKey of 2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is BTQWLBJTJKBYQX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H28FN7OS2/c1-14(7-26-21-27-9-15(33-2)10-28-21)8-29-22-30-18-6-17(24)16(5-19(18)34-22)20(32)31-4-3-23(13-31)11-25-12-23/h5-6,9-10,14,25H,3-4,7-8,11-13H2,1-2H3,(H,29,30)(H,26,27,28)/t14-/m0/s1.
What are the key properties of 2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 501.66 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diazaspiro[3.4]octan-6-yl-[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).