1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol

C13H21F3N2O2S — CID 115518407

IUPAC1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol
SMILESCc1ncsc1CCOCC(O)CNCCCC(F)(F)F
InChIInChI=1S/C13H21F3N2O2S/c1-10-12(21-9-18-10)3-6-20-8-11(19)7-17-5-2-4-13(14,15)16/h9,11,17,19H,2-8H2,1H3
InChIKeyOXXMTKSEGGPVOF-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.30
Rot. Bonds10

About 1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol

1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol (PubChem CID 115518407) has the molecular formula C13H21F3N2O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol
PubChem CID115518407
Molecular FormulaC13H21F3N2O2S
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC Name1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol
SMILESCc1ncsc1CCOCC(O)CNCCCC(F)(F)F
InChIInChI=1S/C13H21F3N2O2S/c1-10-12(21-9-18-10)3-6-20-8-11(19)7-17-5-2-4-13(14,15)16/h9,11,17,19H,2-8H2,1H3
InChIKeyOXXMTKSEGGPVOF-UHFFFAOYSA-N
XLogP2.30
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethylamino)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propan-2-ol
CID 115406578
4-[[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propyl]amino]butan-2-ol
CID 64911001
1-(2-methylpropylamino)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propan-2-ol
CID 60635617
1-[2-[methyl(propan-2-yl)amino]ethylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propan-2-ol
CID 62642692
3-[[[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propyl]amino]methyl]pentan-3-ol
CID 65111546
1-[2-(2-methylprop-2-enoxy)ethylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propan-2-ol
CID 114467258
1-[2-(3-hydroxypropylsulfanyl)ethylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propan-2-ol
CID 106310112
2-[[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propyl]amino]-N,N-dimethylacetamide
CID 60901617
1-[2-[cyclopropyl(methyl)amino]ethylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propan-2-ol
CID 62977404
1-[(2,3-dimethylcyclopentyl)amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propan-2-ol
CID 64909984
3-[[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propyl]amino]-4-methylpentan-1-ol
CID 104891894
N-ethyl-2-[[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propyl]amino]propanamide
CID 61477069

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol?
The IUPAC name of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol (CID 115518407) is 1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol.
What is the SMILES notation for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol?
The canonical SMILES for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol is Cc1ncsc1CCOCC(O)CNCCCC(F)(F)F.
What is the InChIKey of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol?
The InChIKey is OXXMTKSEGGPVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2S/c1-10-12(21-9-18-10)3-6-20-8-11(19)7-17-5-2-4-13(14,15)16/h9,11,17,19H,2-8H2,1H3.
What are the key properties of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol?
1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol has a molecular weight of 326.38 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-(4,4,4-trifluorobutylamino)propan-2-ol is sourced from PubChem (CID 115518407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).