2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol

C20H22FN7O2S — CID 167368833

IUPAC2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
SMILESCOc1ncnc(-c2ccc(-c3nnc(N(C)[C@H]4C[C@@H]5CC[C@@H](N5)[C@H]4F)s3)c(O)c2)n1
InChIInChI=1S/C20H22FN7O2S/c1-28(14-8-11-4-6-13(24-11)16(14)21)20-27-26-18(31-20)12-5-3-10(7-15(12)29)17-22-9-23-19(25-17)30-2/h3,5,7,9,11,13-14,16,24,29H,4,6,8H2,1-2H3/t11-,13+,14-,16+/m0/s1
InChIKeyZDDQQAAHDVPTSP-ZGMNHVEMSA-N
MW443.51 g/mol
LogP2.44
Rot. Bonds5

About 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol

2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol (PubChem CID 167368833) has the molecular formula C20H22FN7O2S and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol.

Molecular Properties

Compound Name2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
PubChem CID167368833
Molecular FormulaC20H22FN7O2S
Molecular Weight443.51 g/mol
Exact Mass443.15
IUPAC Name2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
SMILESCOc1ncnc(-c2ccc(-c3nnc(N(C)[C@H]4C[C@@H]5CC[C@@H](N5)[C@H]4F)s3)c(O)c2)n1
InChIInChI=1S/C20H22FN7O2S/c1-28(14-8-11-4-6-13(24-11)16(14)21)20-27-26-18(31-20)12-5-3-10(7-15(12)29)17-22-9-23-19(25-17)30-2/h3,5,7,9,11,13-14,16,24,29H,4,6,8H2,1-2H3/t11-,13+,14-,16+/m0/s1
InChIKeyZDDQQAAHDVPTSP-ZGMNHVEMSA-N
XLogP2.44
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 166580146
2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol
CID 167305412
2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167368088
4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 167368743
2-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
CID 167306216
2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
CID 167368465
5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 166580162
2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methoxypyrimidin-4-yl)phenol
CID 166580913
2-[5-[[(1S,3S,4R,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol
CID 167369254
2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 166586467
5-[4-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 166581075
2-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167367893

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
The IUPAC name of 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol (CID 167368833) is 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol.
What is the SMILES notation for 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
The canonical SMILES for 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol is COc1ncnc(-c2ccc(-c3nnc(N(C)[C@H]4C[C@@H]5CC[C@@H](N5)[C@H]4F)s3)c(O)c2)n1.
What is the InChIKey of 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
The InChIKey is ZDDQQAAHDVPTSP-ZGMNHVEMSA-N. The full InChI is InChI=1S/C20H22FN7O2S/c1-28(14-8-11-4-6-13(24-11)16(14)21)20-27-26-18(31-20)12-5-3-10(7-15(12)29)17-22-9-23-19(25-17)30-2/h3,5,7,9,11,13-14,16,24,29H,4,6,8H2,1-2H3/t11-,13+,14-,16+/m0/s1.
What are the key properties of 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol?
2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol has a molecular weight of 443.51 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(4-methoxy-1,3,5-triazin-2-yl)phenol is sourced from PubChem (CID 167368833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).