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

C23H26N4O3S — CID 167369189

IUPAC2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCOc1cc(-c2ccc(-c3nnc(O[C@H]4C[C@@H]5CC[C@](C)(C4)N5C)s3)c(O)c2)ccn1
InChIInChI=1S/C23H26N4O3S/c1-23-8-6-16(27(23)2)12-17(13-23)30-22-26-25-21(31-22)18-5-4-14(10-19(18)28)15-7-9-24-20(11-15)29-3/h4-5,7,9-11,16-17,28H,6,8,12-13H2,1-3H3/t16-,17-,23+/m0/s1
InChIKeyAPRBRVNLVUGQGA-HKARXFIJSA-N
MW438.55 g/mol
LogP4.38
Rot. Bonds5

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

2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol (PubChem CID 167369189) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol.

Molecular Properties

Compound Name2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
PubChem CID167369189
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCOc1cc(-c2ccc(-c3nnc(O[C@H]4C[C@@H]5CC[C@](C)(C4)N5C)s3)c(O)c2)ccn1
InChIInChI=1S/C23H26N4O3S/c1-23-8-6-16(27(23)2)12-17(13-23)30-22-26-25-21(31-22)18-5-4-14(10-19(18)28)15-7-9-24-20(11-15)29-3/h4-5,7,9-11,16-17,28H,6,8,12-13H2,1-3H3/t16-,17-,23+/m0/s1
InChIKeyAPRBRVNLVUGQGA-HKARXFIJSA-N
XLogP4.38
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The IUPAC name of 2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 167369189) is 2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol.
What is the SMILES notation for 2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The canonical SMILES for 2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol is COc1cc(-c2ccc(-c3nnc(O[C@H]4C[C@@H]5CC[C@](C)(C4)N5C)s3)c(O)c2)ccn1.
What is the InChIKey of 2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The InChIKey is APRBRVNLVUGQGA-HKARXFIJSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-23-8-6-16(27(23)2)12-17(13-23)30-22-26-25-21(31-22)18-5-4-14(10-19(18)28)15-7-9-24-20(11-15)29-3/h4-5,7,9-11,16-17,28H,6,8,12-13H2,1-3H3/t16-,17-,23+/m0/s1.
What are the key properties of 2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol?
2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol has a molecular weight of 438.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1R,3S,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(2-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 167369189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).