5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol

C21H23N5OS — CID 167368876

IUPAC5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol
SMILESC[C@@]12CCCC(C/C(=C\c3nnc(-c4ccc(-n5ccnc5)cc4O)s3)C1)N2
InChIInChI=1S/C21H23N5OS/c1-21-6-2-3-15(23-21)9-14(12-21)10-19-24-25-20(28-19)17-5-4-16(11-18(17)27)26-8-7-22-13-26/h4-5,7-8,10-11,13,15,23,27H,2-3,6,9,12H2,1H3/b14-10+/t15?,21-/m1/s1
InChIKeyVCKANLGJAZGZDU-PHZPRLCOSA-N
MW393.52 g/mol
LogP4.17
Rot. Bonds3

About 5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol

5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol (PubChem CID 167368876) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol.

Molecular Properties

Compound Name5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol
PubChem CID167368876
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol
SMILESC[C@@]12CCCC(C/C(=C\c3nnc(-c4ccc(-n5ccnc5)cc4O)s3)C1)N2
InChIInChI=1S/C21H23N5OS/c1-21-6-2-3-15(23-21)9-14(12-21)10-19-24-25-20(28-19)17-5-4-16(11-18(17)27)26-8-7-22-13-26/h4-5,7-8,10-11,13,15,23,27H,2-3,6,9,12H2,1H3/b14-10+/t15?,21-/m1/s1
InChIKeyVCKANLGJAZGZDU-PHZPRLCOSA-N
XLogP4.17
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[(E)-[(1S,2R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579956
2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777960
2-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
CID 167368908
2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778036
2-[6-[(Z)-4-azaspiro[2.5]octan-7-ylidenemethyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 155047408
2-[3-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777760
2-[5-[[(1S,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
CID 167368945
5-imidazol-1-yl-2-[6-[[(1S,3R)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]-1,2,4-triazin-3-yl]phenol
CID 166580362
2-[5-[[(1R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-imidazol-1-ylphenol
CID 167369224
2-[6-[(Z)-[(2S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370110
2-[6-[(E)-[(2R,6R)-2-fluoro-6-methyl-6-propylcycloheptylidene]methyl]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 167305198
2-[5-[(Z)-[(1R,4R)-7,7-difluoro-4-methoxy-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167368518

Frequently Asked Questions

What is the IUPAC name of 5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol?
The IUPAC name of 5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol (CID 167368876) is 5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol.
What is the SMILES notation for 5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol?
The canonical SMILES for 5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol is C[C@@]12CCCC(C/C(=C\c3nnc(-c4ccc(-n5ccnc5)cc4O)s3)C1)N2.
What is the InChIKey of 5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol?
The InChIKey is VCKANLGJAZGZDU-PHZPRLCOSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-21-6-2-3-15(23-21)9-14(12-21)10-19-24-25-20(28-19)17-5-4-16(11-18(17)27)26-8-7-22-13-26/h4-5,7-8,10-11,13,15,23,27H,2-3,6,9,12H2,1H3/b14-10+/t15?,21-/m1/s1.
What are the key properties of 5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol?
5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol has a molecular weight of 393.52 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imidazol-1-yl-2-[5-[(E)-[(1R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,3,4-thiadiazol-2-yl]phenol is sourced from PubChem (CID 167368876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).