1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

C13H17N3O2S — CID 54937990

IUPAC1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESCc1cccc(CNCC(O)COc2cnsn2)c1
InChIInChI=1S/C13H17N3O2S/c1-10-3-2-4-11(5-10)6-14-7-12(17)9-18-13-8-15-19-16-13/h2-5,8,12,14,17H,6-7,9H2,1H3
InChIKeyOELREXOVVBWMSE-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.38
Rot. Bonds7

About 1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (PubChem CID 54937990) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
PubChem CID54937990
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESCc1cccc(CNCC(O)COc2cnsn2)c1
InChIInChI=1S/C13H17N3O2S/c1-10-3-2-4-11(5-10)6-14-7-12(17)9-18-13-8-15-19-16-13/h2-5,8,12,14,17H,6-7,9H2,1H3
InChIKeyOELREXOVVBWMSE-UHFFFAOYSA-N
XLogP1.38
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 79242489
1-(4-fluorophenoxy)-3-[(3-methylphenyl)methylamino]propan-2-ol
CID 60729279
1-(2-methoxyethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60904146
1-(1,2-oxazol-3-ylmethylamino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 81178345
1-(3-chloro-2-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60897095
1-(2,2-dimethylhydrazinyl)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 83014161
1-(3-fluoro-5-methylanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 79055249
1-(3-methylphenoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632284
4-methyl-1-[(3-methylphenyl)methylamino]pentan-2-ol
CID 103631788
1-cyclopentyloxy-3-[(3-methylphenyl)methylamino]propan-2-ol
CID 60729329
1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 106303059
1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 81382477

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The IUPAC name of 1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (CID 54937990) is 1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.
What is the SMILES notation for 1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The canonical SMILES for 1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is Cc1cccc(CNCC(O)COc2cnsn2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The InChIKey is OELREXOVVBWMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10-3-2-4-11(5-10)6-14-7-12(17)9-18-13-8-15-19-16-13/h2-5,8,12,14,17H,6-7,9H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol has a molecular weight of 279.37 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methylamino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is sourced from PubChem (CID 54937990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).