1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol

C21H26N4O3S — CID 45216270

IUPAC1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESOC(COc1cccc(CNCc2ccc3nsnc3c2)c1)CN1CCOCC1
InChIInChI=1S/C21H26N4O3S/c26-18(14-25-6-8-27-9-7-25)15-28-19-3-1-2-16(10-19)12-22-13-17-4-5-20-21(11-17)24-29-23-20/h1-5,10-11,18,22,26H,6-9,12-15H2
InChIKeyKXSVZUBFWGLVLJ-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.05
Rot. Bonds9

About 1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol

1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol (PubChem CID 45216270) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
PubChem CID45216270
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESOC(COc1cccc(CNCc2ccc3nsnc3c2)c1)CN1CCOCC1
InChIInChI=1S/C21H26N4O3S/c26-18(14-25-6-8-27-9-7-25)15-28-19-3-1-2-16(10-19)12-22-13-17-4-5-20-21(11-17)24-29-23-20/h1-5,10-11,18,22,26H,6-9,12-15H2
InChIKeyKXSVZUBFWGLVLJ-UHFFFAOYSA-N
XLogP2.05
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol (CID 45216270) is 1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol is OC(COc1cccc(CNCc2ccc3nsnc3c2)c1)CN1CCOCC1.
What is the InChIKey of 1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is KXSVZUBFWGLVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c26-18(14-25-6-8-27-9-7-25)15-28-19-3-1-2-16(10-19)12-22-13-17-4-5-20-21(11-17)24-29-23-20/h1-5,10-11,18,22,26H,6-9,12-15H2.
What are the key properties of 1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 414.53 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 45216270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).