1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol

C22H33N3O3S — CID 45227293

IUPAC1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CNCc2csc(C)n2)ccc1OCC(O)CN1CCCCCC1
InChIInChI=1S/C22H33N3O3S/c1-17-24-19(16-29-17)13-23-12-18-7-8-21(22(11-18)27-2)28-15-20(26)14-25-9-5-3-4-6-10-25/h7-8,11,16,20,23,26H,3-6,9-10,12-15H2,1-2H3
InChIKeyVIQQIXPQBHIMCO-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.37
Rot. Bonds10

About 1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol

1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol (PubChem CID 45227293) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
PubChem CID45227293
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCOc1cc(CNCc2csc(C)n2)ccc1OCC(O)CN1CCCCCC1
InChIInChI=1S/C22H33N3O3S/c1-17-24-19(16-29-17)13-23-12-18-7-8-21(22(11-18)27-2)28-15-20(26)14-25-9-5-3-4-6-10-25/h7-8,11,16,20,23,26H,3-6,9-10,12-15H2,1-2H3
InChIKeyVIQQIXPQBHIMCO-UHFFFAOYSA-N
XLogP3.37
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45251722
(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 42303255
1-[2-methoxy-4-[[(5-phenyl-1,2-oxazol-3-yl)methylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45180427
1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45216893
1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45245507
1-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45192086
(2R)-1-[2-methoxy-4-[(2-propan-2-yloxyethylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 26401319
1-[5-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 74229800
(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 25275251
1-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45183940
1-[2-methoxy-4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45201700
(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25309015

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol (CID 45227293) is 1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol is COc1cc(CNCc2csc(C)n2)ccc1OCC(O)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is VIQQIXPQBHIMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-17-24-19(16-29-17)13-23-12-18-7-8-21(22(11-18)27-2)28-15-20(26)14-25-9-5-3-4-6-10-25/h7-8,11,16,20,23,26H,3-6,9-10,12-15H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol?
1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 419.59 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45227293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).