3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol

C21H24ClFN4O2S — CID 91359961

IUPAC3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol
SMILESCC(CO)COc1cc(Cl)c(-c2nnc(-c3ccc(N(C)C(C)C)nc3)s2)cc1F
InChIInChI=1S/C21H24ClFN4O2S/c1-12(2)27(4)19-6-5-14(9-24-19)20-25-26-21(30-20)15-7-17(23)18(8-16(15)22)29-11-13(3)10-28/h5-9,12-13,28H,10-11H2,1-4H3
InChIKeyWPMAMIIRWXGHRI-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.91
Rot. Bonds8

About 3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol

3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol (PubChem CID 91359961) has the molecular formula C21H24ClFN4O2S and a molecular weight of 450.97 g/mol. Its IUPAC name is 3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol
PubChem CID91359961
Molecular FormulaC21H24ClFN4O2S
Molecular Weight450.97 g/mol
Exact Mass450.13
IUPAC Name3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol
SMILESCC(CO)COc1cc(Cl)c(-c2nnc(-c3ccc(N(C)C(C)C)nc3)s2)cc1F
InChIInChI=1S/C21H24ClFN4O2S/c1-12(2)27(4)19-6-5-14(9-24-19)20-25-26-21(30-20)15-7-17(23)18(8-16(15)22)29-11-13(3)10-28/h5-9,12-13,28H,10-11H2,1-4H3
InChIKeyWPMAMIIRWXGHRI-UHFFFAOYSA-N
XLogP4.91
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol
CID 46928281
(2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol
CID 46929218
(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol;hydrochloride
CID 67545944
3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol
CID 91357143
(2R)-2-amino-3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol
CID 91102943
5-[5-[4-[(2S)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzamide
CID 67543771
(2S,3R)-3-amino-4-[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]butan-2-ol
CID 46928849
5-[5-[4-[(2R)-2-amino-3-hydroxypropoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 67545214
4-[[5-chloro-2-fluoro-4-[5-[2-[methyl(propan-2-yl)amino]-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 90970141
5-[5-[4-[(2R,3R)-2-amino-3-hydroxybutoxy]-2-chloro-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 46929130
[2-amino-3-[5-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate;hydrochloride
CID 67543970
5-[5-[2-chloro-4-[(2R,3S)-2-(chloroamino)-3-hydroxybutoxy]-5-fluorophenyl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 89026707

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol?
The IUPAC name of 3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol (CID 91359961) is 3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol?
The canonical SMILES for 3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol is CC(CO)COc1cc(Cl)c(-c2nnc(-c3ccc(N(C)C(C)C)nc3)s2)cc1F.
What is the InChIKey of 3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol?
The InChIKey is WPMAMIIRWXGHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2S/c1-12(2)27(4)19-6-5-14(9-24-19)20-25-26-21(30-20)15-7-17(23)18(8-16(15)22)29-11-13(3)10-28/h5-9,12-13,28H,10-11H2,1-4H3.
What are the key properties of 3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol?
3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol has a molecular weight of 450.97 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-fluoro-4-[5-[6-[methyl(propan-2-yl)amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol is sourced from PubChem (CID 91359961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).