2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol

C20H22N6O2S — CID 167368827

IUPAC2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
SMILESCc1cnn(-c2ccc(-c3nnc(O[C@@H]4C[C@H]5C=C[C@@](C)(C4)N5C)s3)c(O)c2)n1
InChIInChI=1S/C20H22N6O2S/c1-12-11-21-26(24-12)14-4-5-16(17(27)9-14)18-22-23-19(29-18)28-15-8-13-6-7-20(2,10-15)25(13)3/h4-7,9,11,13,15,27H,8,10H2,1-3H3/t13-,15-,20+/m1/s1
InChIKeySNCRROXIJLHQGR-RCDCFZSISA-N
MW410.50 g/mol
LogP2.97
Rot. Bonds4

About 2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol

2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol (PubChem CID 167368827) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol.

Molecular Properties

Compound Name2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
PubChem CID167368827
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
SMILESCc1cnn(-c2ccc(-c3nnc(O[C@@H]4C[C@H]5C=C[C@@](C)(C4)N5C)s3)c(O)c2)n1
InChIInChI=1S/C20H22N6O2S/c1-12-11-21-26(24-12)14-4-5-16(17(27)9-14)18-22-23-19(29-18)28-15-8-13-6-7-20(2,10-15)25(13)3/h4-7,9,11,13,15,27H,8,10H2,1-3H3/t13-,15-,20+/m1/s1
InChIKeySNCRROXIJLHQGR-RCDCFZSISA-N
XLogP2.97
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
The IUPAC name of 2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol (CID 167368827) is 2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol.
What is the SMILES notation for 2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
The canonical SMILES for 2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol is Cc1cnn(-c2ccc(-c3nnc(O[C@@H]4C[C@H]5C=C[C@@](C)(C4)N5C)s3)c(O)c2)n1.
What is the InChIKey of 2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
The InChIKey is SNCRROXIJLHQGR-RCDCFZSISA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-12-11-21-26(24-12)14-4-5-16(17(27)9-14)18-22-23-19(29-18)28-15-8-13-6-7-20(2,10-15)25(13)3/h4-7,9,11,13,15,27H,8,10H2,1-3H3/t13-,15-,20+/m1/s1.
What are the key properties of 2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol has a molecular weight of 410.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1R,3R,5S)-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol is sourced from PubChem (CID 167368827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).