(2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol

C20H28F3N3O3S2 — CID 59384358

IUPAC(2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
SMILESCCCCCCCCS(=O)(=O)c1ccc(-c2nnc([C@@](C)(N)CO)s2)cc1C(F)(F)F
InChIInChI=1S/C20H28F3N3O3S2/c1-3-4-5-6-7-8-11-31(28,29)16-10-9-14(12-15(16)20(21,22)23)17-25-26-18(30-17)19(2,24)13-27/h9-10,12,27H,3-8,11,13,24H2,1-2H3/t19-/m0/s1
InChIKeyAESRUKFSHXKRKJ-IBGZPJMESA-N
MW479.59 g/mol
LogP4.52
Rot. Bonds11

About (2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol

(2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (PubChem CID 59384358) has the molecular formula C20H28F3N3O3S2 and a molecular weight of 479.59 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
PubChem CID59384358
Molecular FormulaC20H28F3N3O3S2
Molecular Weight479.59 g/mol
Exact Mass479.15
IUPAC Name(2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
SMILESCCCCCCCCS(=O)(=O)c1ccc(-c2nnc([C@@](C)(N)CO)s2)cc1C(F)(F)F
InChIInChI=1S/C20H28F3N3O3S2/c1-3-4-5-6-7-8-11-31(28,29)16-10-9-14(12-15(16)20(21,22)23)17-25-26-18(30-17)19(2,24)13-27/h9-10,12,27H,3-8,11,13,24H2,1-2H3/t19-/m0/s1
InChIKeyAESRUKFSHXKRKJ-IBGZPJMESA-N
XLogP4.52
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384316
(2S)-2-amino-2-[5-[4-(1-hexylpyrazol-4-yl)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 71085457
(2S)-2-amino-2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24860850
2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 68539714
(2S)-2-amino-2-[5-[4-(4-phenylbutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384290
2-amino-2-[5-[4-[4-(2,4-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 68539111
(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384315
(2S)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 25008262
4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile
CID 24861264
(3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
CID 59149536
(2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384333
(2S)-2-amino-2-[5-[4-[4-(3-fluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24861148

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (CID 59384358) is (2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is CCCCCCCCS(=O)(=O)c1ccc(-c2nnc([C@@](C)(N)CO)s2)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
The InChIKey is AESRUKFSHXKRKJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H28F3N3O3S2/c1-3-4-5-6-7-8-11-31(28,29)16-10-9-14(12-15(16)20(21,22)23)17-25-26-18(30-17)19(2,24)13-27/h9-10,12,27H,3-8,11,13,24H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
(2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol has a molecular weight of 479.59 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is sourced from PubChem (CID 59384358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).