7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile

C25H29N7OS — CID 146275791

IUPAC7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncsc23)C[C@H](CN2CCN(c3cnc4c(c3)CNC4)CC2)O1
InChIInChI=1S/C25H29N7OS/c1-17-13-32(23-3-2-18(9-26)24-25(23)34-16-29-24)15-21(33-17)14-30-4-6-31(7-5-30)20-8-19-10-27-12-22(19)28-11-20/h2-3,8,11,16-17,21,27H,4-7,10,12-15H2,1H3/t17-,21+/m1/s1
InChIKeyBSOZAOPJZOXJIU-UTKZUKDTSA-N
MW475.62 g/mol
LogP2.58
Rot. Bonds4

About 7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile

7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile (PubChem CID 146275791) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is 7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile.

Molecular Properties

Compound Name7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile
PubChem CID146275791
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC Name7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncsc23)C[C@H](CN2CCN(c3cnc4c(c3)CNC4)CC2)O1
InChIInChI=1S/C25H29N7OS/c1-17-13-32(23-3-2-18(9-26)24-25(23)34-16-29-24)15-21(33-17)14-30-4-6-31(7-5-30)20-8-19-10-27-12-22(19)28-11-20/h2-3,8,11,16-17,21,27H,4-7,10,12-15H2,1H3/t17-,21+/m1/s1
InChIKeyBSOZAOPJZOXJIU-UTKZUKDTSA-N
XLogP2.58
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile with MolForge

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Related Compounds

7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile
CID 146442895
5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146442931
5-[(2S,6R)-2-[[3,3-dimethyl-4-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146275710
5-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146275782
5-[(2R,6S)-2-methyl-6-[[4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl)piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146275969
5-[2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146275769
8-[2-methyl-6-[[4-[(6S)-6-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoxaline-5-carbonitrile
CID 146276005
2,3-dideuterio-8-[(2R,6S)-2-methyl-6-[[4-[(8R)-8-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoxaline-5-carbonitrile;2,3-dideuterio-8-[(2R,6S)-2-methyl-6-[[4-[(8S)-8-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoxaline-5-carbonitrile
CID 157434968
8-[2-methyl-6-[[4-[(8R)-8-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoxaline-5-carbonitrile
CID 146275941
5-[(2R,6R)-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007152
8-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile
CID 146329690
5-[(2S,6R)-2-[[4-[5-(3-amino-3-methylazetidin-1-yl)-3-methyl-2-pyridinyl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile
CID 156702807

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile?
The IUPAC name of 7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile (CID 146275791) is 7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile.
What is the SMILES notation for 7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile?
The canonical SMILES for 7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncsc23)C[C@H](CN2CCN(c3cnc4c(c3)CNC4)CC2)O1.
What is the InChIKey of 7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile?
The InChIKey is BSOZAOPJZOXJIU-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-17-13-32(23-3-2-18(9-26)24-25(23)34-16-29-24)15-21(33-17)14-30-4-6-31(7-5-30)20-8-19-10-27-12-22(19)28-11-20/h2-3,8,11,16-17,21,27H,4-7,10,12-15H2,1H3/t17-,21+/m1/s1.
What are the key properties of 7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile?
7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile has a molecular weight of 475.62 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile is sourced from PubChem (CID 146275791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).