2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol

C17H24N2O3S — CID 139440658

IUPAC2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol
SMILESCOc1cc(C2SCC3(CN4CCOCC4C)CN23)ccc1O
InChIInChI=1S/C17H24N2O3S/c1-12-8-22-6-5-18(12)9-17-10-19(17)16(23-11-17)13-3-4-14(20)15(7-13)21-2/h3-4,7,12,16,20H,5-6,8-11H2,1-2H3
InChIKeySXZSGBHBJWGWRK-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.92
Rot. Bonds4

About 2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol

2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol (PubChem CID 139440658) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol
PubChem CID139440658
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol
SMILESCOc1cc(C2SCC3(CN4CCOCC4C)CN23)ccc1O
InChIInChI=1S/C17H24N2O3S/c1-12-8-22-6-5-18(12)9-17-10-19(17)16(23-11-17)13-3-4-14(20)15(7-13)21-2/h3-4,7,12,16,20H,5-6,8-11H2,1-2H3
InChIKeySXZSGBHBJWGWRK-UHFFFAOYSA-N
XLogP1.92
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol?
The IUPAC name of 2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol (CID 139440658) is 2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol.
What is the SMILES notation for 2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol?
The canonical SMILES for 2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol is COc1cc(C2SCC3(CN4CCOCC4C)CN23)ccc1O.
What is the InChIKey of 2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol?
The InChIKey is SXZSGBHBJWGWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-12-8-22-6-5-18(12)9-17-10-19(17)16(23-11-17)13-3-4-14(20)15(7-13)21-2/h3-4,7,12,16,20H,5-6,8-11H2,1-2H3.
What are the key properties of 2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol?
2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol has a molecular weight of 336.46 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[5-[(3-methylmorpholin-4-yl)methyl]-3-thia-1-azabicyclo[3.1.0]hexan-2-yl]phenol is sourced from PubChem (CID 139440658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).