4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol

C21H34N2O4S — CID 45252870

IUPAC4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol
SMILESCOc1cc(CNC2CCC(O)CC2)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C21H34N2O4S/c1-26-21-12-16(13-22-17-3-5-18(24)6-4-17)2-7-20(21)27-15-19(25)14-23-8-10-28-11-9-23/h2,7,12,17-19,22,24-25H,3-6,8-11,13-15H2,1H3
InChIKeyCGMZEBYHGDFWTD-UHFFFAOYSA-N
MW410.58 g/mol
LogP1.88
Rot. Bonds9

About 4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol

4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol (PubChem CID 45252870) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is 4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol
PubChem CID45252870
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Name4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol
SMILESCOc1cc(CNC2CCC(O)CC2)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C21H34N2O4S/c1-26-21-12-16(13-22-17-3-5-18(24)6-4-17)2-7-20(21)27-15-19(25)14-23-8-10-28-11-9-23/h2,7,12,17-19,22,24-25H,3-6,8-11,13-15H2,1H3
InChIKeyCGMZEBYHGDFWTD-UHFFFAOYSA-N
XLogP1.88
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol (CID 45252870) is 4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol is COc1cc(CNC2CCC(O)CC2)ccc1OCC(O)CN1CCSCC1.
What is the InChIKey of 4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol?
The InChIKey is CGMZEBYHGDFWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-26-21-12-16(13-22-17-3-5-18(24)6-4-17)2-7-20(21)27-15-19(25)14-23-8-10-28-11-9-23/h2,7,12,17-19,22,24-25H,3-6,8-11,13-15H2,1H3.
What are the key properties of 4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol?
4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol has a molecular weight of 410.58 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)-3-methoxyphenyl]methylamino]cyclohexan-1-ol is sourced from PubChem (CID 45252870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).