2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile

C18H20N4O2S — CID 146676244

IUPAC2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESC[C@@H](O)c1nc2cnc3ccsc3c2n1[C@@H]1CC[C@H](CC#N)[C@H](O)C1
InChIInChI=1S/C18H20N4O2S/c1-10(23)18-21-14-9-20-13-5-7-25-17(13)16(14)22(18)12-3-2-11(4-6-19)15(24)8-12/h5,7,9-12,15,23-24H,2-4,8H2,1H3/t10-,11-,12-,15-/m1/s1
InChIKeyMCSNWMJEXIVNDF-RTWAVKEYSA-N
MW356.45 g/mol
LogP3.32
Rot. Bonds3

About 2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile

2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile (PubChem CID 146676244) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile
PubChem CID146676244
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESC[C@@H](O)c1nc2cnc3ccsc3c2n1[C@@H]1CC[C@H](CC#N)[C@H](O)C1
InChIInChI=1S/C18H20N4O2S/c1-10(23)18-21-14-9-20-13-5-7-25-17(13)16(14)22(18)12-3-2-11(4-6-19)15(24)8-12/h5,7,9-12,15,23-24H,2-4,8H2,1H3/t10-,11-,12-,15-/m1/s1
InChIKeyMCSNWMJEXIVNDF-RTWAVKEYSA-N
XLogP3.32
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile (CID 146676244) is 2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile is C[C@@H](O)c1nc2cnc3ccsc3c2n1[C@@H]1CC[C@H](CC#N)[C@H](O)C1.
What is the InChIKey of 2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile?
The InChIKey is MCSNWMJEXIVNDF-RTWAVKEYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-10(23)18-21-14-9-20-13-5-7-25-17(13)16(14)22(18)12-3-2-11(4-6-19)15(24)8-12/h5,7,9-12,15,23-24H,2-4,8H2,1H3/t10-,11-,12-,15-/m1/s1.
What are the key properties of 2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile?
2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile has a molecular weight of 356.45 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4R)-2-hydroxy-4-[4-[(1R)-1-hydroxyethyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 146676244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).