4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

C22H24FN5O2S — CID 167368887

IUPAC4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN(c1nnc(-c2ccc(-c3ccn(C)c(=O)c3)cc2O)s1)[C@@H]1CC2CCC(N2)[C@@H]1F
InChIInChI=1S/C22H24FN5O2S/c1-27-8-7-13(10-19(27)30)12-3-5-15(18(29)9-12)21-25-26-22(31-21)28(2)17-11-14-4-6-16(24-14)20(17)23/h3,5,7-10,14,16-17,20,24,29H,4,6,11H2,1-2H3/t14?,16?,17-,20+/m1/s1
InChIKeyQQKQURDRCKYWCD-ZCQYEXLDSA-N
MW441.53 g/mol
LogP2.94
Rot. Bonds4

About 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 167368887) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID167368887
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN(c1nnc(-c2ccc(-c3ccn(C)c(=O)c3)cc2O)s1)[C@@H]1CC2CCC(N2)[C@@H]1F
InChIInChI=1S/C22H24FN5O2S/c1-27-8-7-13(10-19(27)30)12-3-5-15(18(29)9-12)21-25-26-22(31-21)28(2)17-11-14-4-6-16(24-14)20(17)23/h3,5,7-10,14,16-17,20,24,29H,4,6,11H2,1-2H3/t14?,16?,17-,20+/m1/s1
InChIKeyQQKQURDRCKYWCD-ZCQYEXLDSA-N
XLogP2.94
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (CID 167368887) is 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is CN(c1nnc(-c2ccc(-c3ccn(C)c(=O)c3)cc2O)s1)[C@@H]1CC2CCC(N2)[C@@H]1F.
What is the InChIKey of 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is QQKQURDRCKYWCD-ZCQYEXLDSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-27-8-7-13(10-19(27)30)12-3-5-15(18(29)9-12)21-25-26-22(31-21)28(2)17-11-14-4-6-16(24-14)20(17)23/h3,5,7-10,14,16-17,20,24,29H,4,6,11H2,1-2H3/t14?,16?,17-,20+/m1/s1.
What are the key properties of 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 441.53 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 167368887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).