1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

C13H16BrN3O2S — CID 81382477

IUPAC1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESC[C@@H](NCC(O)COc1cnsn1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O2S/c1-9(10-3-2-4-11(14)5-10)15-6-12(18)8-19-13-7-16-20-17-13/h2-5,7,9,12,15,18H,6,8H2,1H3/t9-,12?/m1/s1
InChIKeyBMLSLPGQKZGZMG-PKEIRNPWSA-N
MW358.26 g/mol
LogP2.39
Rot. Bonds7

About 1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol

1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (PubChem CID 81382477) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is 1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
PubChem CID81382477
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
SMILESC[C@@H](NCC(O)COc1cnsn1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O2S/c1-9(10-3-2-4-11(14)5-10)15-6-12(18)8-19-13-7-16-20-17-13/h2-5,7,9,12,15,18H,6,8H2,1H3/t9-,12?/m1/s1
InChIKeyBMLSLPGQKZGZMG-PKEIRNPWSA-N
XLogP2.39
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol with MolForge

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Related Compounds

1-[[(1S)-1-pyridin-3-ylethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 81405111
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol
CID 81381420
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol
CID 81381416
1-(3-bromophenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 63867364
1-[1-(3-bromophenyl)ethylamino]-3-(2-ethoxyethoxy)propan-2-ol
CID 60746287
2-[[2-hydroxy-3-(1,2,5-thiadiazol-3-yloxy)propyl]amino]-3-methylbutan-1-ol
CID 79249568
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
1-(1,2,5-thiadiazol-3-yloxy)-3-(1-thiophen-2-ylpropan-2-ylamino)propan-2-ol
CID 63291899
1-(4-bromo-2,6-dichloroanilino)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 60899469
1-[[(1S)-1-cyclopentylethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 81396146
1-(2,2-dimethylhydrazinyl)-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 83014161
1-(4-bromophenoxy)-3-[1-(3-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
CID 138960458

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The IUPAC name of 1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol (CID 81382477) is 1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol.
What is the SMILES notation for 1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The canonical SMILES for 1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is C[C@@H](NCC(O)COc1cnsn1)c1cccc(Br)c1.
What is the InChIKey of 1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
The InChIKey is BMLSLPGQKZGZMG-PKEIRNPWSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-9(10-3-2-4-11(14)5-10)15-6-12(18)8-19-13-7-16-20-17-13/h2-5,7,9,12,15,18H,6,8H2,1H3/t9-,12?/m1/s1.
What are the key properties of 1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol?
1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol has a molecular weight of 358.26 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol is sourced from PubChem (CID 81382477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).