5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol

C24H28N4O3S — CID 167368777

IUPAC5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
SMILESCOc1cc(-c2ccc(-c3nnc(OC4CC5(C)CCC(C)(C4)N5C)s3)c(O)c2)ccn1
InChIInChI=1S/C24H28N4O3S/c1-23-8-9-24(2,28(23)3)14-17(13-23)31-22-27-26-21(32-22)18-6-5-15(11-19(18)29)16-7-10-25-20(12-16)30-4/h5-7,10-12,17,29H,8-9,13-14H2,1-4H3
InChIKeyCBLBTYJOXQBOOU-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.77
Rot. Bonds5

About 5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol

5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol (PubChem CID 167368777) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol.

Molecular Properties

Compound Name5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
PubChem CID167368777
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
SMILESCOc1cc(-c2ccc(-c3nnc(OC4CC5(C)CCC(C)(C4)N5C)s3)c(O)c2)ccn1
InChIInChI=1S/C24H28N4O3S/c1-23-8-9-24(2,28(23)3)14-17(13-23)31-22-27-26-21(32-22)18-6-5-15(11-19(18)29)16-7-10-25-20(12-16)30-4/h5-7,10-12,17,29H,8-9,13-14H2,1-4H3
InChIKeyCBLBTYJOXQBOOU-UHFFFAOYSA-N
XLogP4.77
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?
The IUPAC name of 5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol (CID 167368777) is 5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol.
What is the SMILES notation for 5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?
The canonical SMILES for 5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol is COc1cc(-c2ccc(-c3nnc(OC4CC5(C)CCC(C)(C4)N5C)s3)c(O)c2)ccn1.
What is the InChIKey of 5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?
The InChIKey is CBLBTYJOXQBOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-23-8-9-24(2,28(23)3)14-17(13-23)31-22-27-26-21(32-22)18-6-5-15(11-19(18)29)16-7-10-25-20(12-16)30-4/h5-7,10-12,17,29H,8-9,13-14H2,1-4H3.
What are the key properties of 5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?
5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol has a molecular weight of 452.58 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-pyridinyl)-2-[5-[(1,5,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol is sourced from PubChem (CID 167368777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).