3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol

C21H23Cl2N3O3S — CID 91599863

IUPAC3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol
SMILESCc1cc(-c2nnc(-c3cnc(OC(C)C)c(Cl)c3)s2)c(Cl)cc1OCC(C)CO
InChIInChI=1S/C21H23Cl2N3O3S/c1-11(2)29-19-17(23)6-14(8-24-19)20-25-26-21(30-20)15-5-13(4)18(7-16(15)22)28-10-12(3)9-27/h5-8,11-12,27H,9-10H2,1-4H3
InChIKeyUPQWHTLBLGYOPQ-UHFFFAOYSA-N
MW468.41 g/mol
LogP5.68
Rot. Bonds8

About 3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol

3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol (PubChem CID 91599863) has the molecular formula C21H23Cl2N3O3S and a molecular weight of 468.41 g/mol. Its IUPAC name is 3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol
PubChem CID91599863
Molecular FormulaC21H23Cl2N3O3S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC Name3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol
SMILESCc1cc(-c2nnc(-c3cnc(OC(C)C)c(Cl)c3)s2)c(Cl)cc1OCC(C)CO
InChIInChI=1S/C21H23Cl2N3O3S/c1-11(2)29-19-17(23)6-14(8-24-19)20-25-26-21(30-20)15-5-13(4)18(7-16(15)22)28-10-12(3)9-27/h5-8,11-12,27H,9-10H2,1-4H3
InChIKeyUPQWHTLBLGYOPQ-UHFFFAOYSA-N
XLogP5.68
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol?
The IUPAC name of 3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol (CID 91599863) is 3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol?
The canonical SMILES for 3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol is Cc1cc(-c2nnc(-c3cnc(OC(C)C)c(Cl)c3)s2)c(Cl)cc1OCC(C)CO.
What is the InChIKey of 3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol?
The InChIKey is UPQWHTLBLGYOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3S/c1-11(2)29-19-17(23)6-14(8-24-19)20-25-26-21(30-20)15-5-13(4)18(7-16(15)22)28-10-12(3)9-27/h5-8,11-12,27H,9-10H2,1-4H3.
What are the key properties of 3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol?
3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol has a molecular weight of 468.41 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-methylphenoxy]-2-methylpropan-1-ol is sourced from PubChem (CID 91599863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).