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

C21H30F3N3O2S — CID 59384316

IUPAC(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
SMILESCCCCCCCCCOc1ccc(-c2nnc([C@@](C)(N)CO)s2)cc1C(F)(F)F
InChIInChI=1S/C21H30F3N3O2S/c1-3-4-5-6-7-8-9-12-29-17-11-10-15(13-16(17)21(22,23)24)18-26-27-19(30-18)20(2,25)14-28/h10-11,13,28H,3-9,12,14,25H2,1-2H3/t20-/m0/s1
InChIKeyZPOADFCNFHAMHR-FQEVSTJZSA-N
MW445.55 g/mol
LogP5.52
Rot. Bonds12

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

(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (PubChem CID 59384316) has the molecular formula C21H30F3N3O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
PubChem CID59384316
Molecular FormulaC21H30F3N3O2S
Molecular Weight445.55 g/mol
Exact Mass445.20
IUPAC Name(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
SMILESCCCCCCCCCOc1ccc(-c2nnc([C@@](C)(N)CO)s2)cc1C(F)(F)F
InChIInChI=1S/C21H30F3N3O2S/c1-3-4-5-6-7-8-9-12-29-17-11-10-15(13-16(17)21(22,23)24)18-26-27-19(30-18)20(2,25)14-28/h10-11,13,28H,3-9,12,14,25H2,1-2H3/t20-/m0/s1
InChIKeyZPOADFCNFHAMHR-FQEVSTJZSA-N
XLogP5.52
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
4-[5-[4-[5-[(2S)-2-amino-1-hydroxypropan-2-yl]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]pentoxy]benzonitrile
CID 24861264
(2S)-2-amino-2-[5-[4-[4-(3-fluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24861148
(2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384333
(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-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 25008262
(2S)-2-amino-2-[5-[4-octylsulfonyl-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384358
(2S)-2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24861035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol (CID 59384316) is (2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is CCCCCCCCCOc1ccc(-c2nnc([C@@](C)(N)CO)s2)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
The InChIKey is ZPOADFCNFHAMHR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H30F3N3O2S/c1-3-4-5-6-7-8-9-12-29-17-11-10-15(13-16(17)21(22,23)24)18-26-27-19(30-18)20(2,25)14-28/h10-11,13,28H,3-9,12,14,25H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol?
(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol has a molecular weight of 445.55 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol is sourced from PubChem (CID 59384316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).