1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C18H30N2O4S — CID 45242174

IUPAC1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNCCCO)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C18H30N2O4S/c1-23-18-11-15(12-19-5-2-8-21)3-4-17(18)24-14-16(22)13-20-6-9-25-10-7-20/h3-4,11,16,19,21-22H,2,5-10,12-14H2,1H3
InChIKeySQJCYKSJPGFGNN-UHFFFAOYSA-N
MW370.52 g/mol
LogP0.96
Rot. Bonds11

About 1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol

1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 45242174) has the molecular formula C18H30N2O4S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID45242174
Molecular FormulaC18H30N2O4S
Molecular Weight370.52 g/mol
Exact Mass370.19
IUPAC Name1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNCCCO)ccc1OCC(O)CN1CCSCC1
InChIInChI=1S/C18H30N2O4S/c1-23-18-11-15(12-19-5-2-8-21)3-4-17(18)24-14-16(22)13-20-6-9-25-10-7-20/h3-4,11,16,19,21-22H,2,5-10,12-14H2,1H3
InChIKeySQJCYKSJPGFGNN-UHFFFAOYSA-N
XLogP0.96
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 45242174) is 1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol is COc1cc(CNCCCO)ccc1OCC(O)CN1CCSCC1.
What is the InChIKey of 1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is SQJCYKSJPGFGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4S/c1-23-18-11-15(12-19-5-2-8-21)3-4-17(18)24-14-16(22)13-20-6-9-25-10-7-20/h3-4,11,16,19,21-22H,2,5-10,12-14H2,1H3.
What are the key properties of 1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 370.52 g/mol, XLogP of 0.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-hydroxypropylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 45242174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).