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

C20H23N7OS — CID 175858812

IUPAC2-[5-[methyl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
SMILESCc1cnn(-c2ccc(-c3nnc(N(C)C4C[C@H]5C=C[C@@H](C4)N5C)s3)c(O)c2)n1
InChIInChI=1S/C20H23N7OS/c1-12-11-21-27(24-12)15-6-7-17(18(28)10-15)19-22-23-20(29-19)26(3)16-8-13-4-5-14(9-16)25(13)2/h4-7,10-11,13-14,16,28H,8-9H2,1-3H3/t13-,14+,16?
InChIKeyJPVNOQUKBPQZTE-MZBDJJRSSA-N
MW409.52 g/mol
LogP2.64
Rot. Bonds4

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

2-[5-[methyl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol (PubChem CID 175858812) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[5-[methyl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol.

Molecular Properties

Compound Name2-[5-[methyl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
PubChem CID175858812
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name2-[5-[methyl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
SMILESCc1cnn(-c2ccc(-c3nnc(N(C)C4C[C@H]5C=C[C@@H](C4)N5C)s3)c(O)c2)n1
InChIInChI=1S/C20H23N7OS/c1-12-11-21-27(24-12)15-6-7-17(18(28)10-15)19-22-23-20(29-19)26(3)16-8-13-4-5-14(9-16)25(13)2/h4-7,10-11,13-14,16,28H,8-9H2,1-3H3/t13-,14+,16?
InChIKeyJPVNOQUKBPQZTE-MZBDJJRSSA-N
XLogP2.64
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

2-(5-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)-1,3,4-thiadiazol-2-yl)-5-(1H-pyrazol-1-yl)phenol
CID 136341345
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-2-yl)phenol
CID 166586308
2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-2-yl)phenol
CID 166586326
2-[5-[1-[(2R,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167368850
2-[5-[1-[(1R,3R,4R,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167368858
2-[5-[1-[(1R,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167368909
2-[5-[1-[(1R,3R,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167368915
2-[5-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167369033
2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167369117
2-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol
CID 167369142
2-[6-[[(1R,2S)-2-fluorocyclohexyl]-methylamino]pyridazin-3-yl]-5-(triazol-2-yl)phenol
CID 169577088
2-[6-[[(1S,2R)-2-fluorocyclohexyl]-methylamino]pyridazin-3-yl]-5-(triazol-2-yl)phenol
CID 169577163

Frequently Asked Questions

What is the IUPAC name of 2-[5-[methyl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
The IUPAC name of 2-[5-[methyl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol (CID 175858812) is 2-[5-[methyl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol.
What is the SMILES notation for 2-[5-[methyl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
The canonical SMILES for 2-[5-[methyl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol is Cc1cnn(-c2ccc(-c3nnc(N(C)C4C[C@H]5C=C[C@@H](C4)N5C)s3)c(O)c2)n1.
What is the InChIKey of 2-[5-[methyl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
The InChIKey is JPVNOQUKBPQZTE-MZBDJJRSSA-N. The full InChI is InChI=1S/C20H23N7OS/c1-12-11-21-27(24-12)15-6-7-17(18(28)10-15)19-22-23-20(29-19)26(3)16-8-13-4-5-14(9-16)25(13)2/h4-7,10-11,13-14,16,28H,8-9H2,1-3H3/t13-,14+,16?.
What are the key properties of 2-[5-[methyl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol?
2-[5-[methyl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol has a molecular weight of 409.52 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[methyl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]amino]-1,3,4-thiadiazol-2-yl]-5-(4-methyltriazol-2-yl)phenol is sourced from PubChem (CID 175858812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).