(6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one

C22H23ClFN5O3S — CID 127037053

IUPAC(6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one
SMILESCc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4CNC(=O)CO4)cc3Cl)s2)cc(NC(C)C)n1
InChIInChI=1S/C22H23ClFN5O3S/c1-11(2)26-19-5-13(4-12(3)27-19)21-28-29-22(33-21)15-6-17(24)18(7-16(15)23)32-9-14-8-25-20(30)10-31-14/h4-7,11,14H,8-10H2,1-3H3,(H,25,30)(H,26,27)/t14-/m1/s1
InChIKeyXSDXLXDCPHTPBR-CQSZACIVSA-N
MW491.98 g/mol
LogP4.08
Rot. Bonds7

About (6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one

(6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one (PubChem CID 127037053) has the molecular formula C22H23ClFN5O3S and a molecular weight of 491.98 g/mol. Its IUPAC name is (6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one.

Molecular Properties

Compound Name(6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one
PubChem CID127037053
Molecular FormulaC22H23ClFN5O3S
Molecular Weight491.98 g/mol
Exact Mass491.12
IUPAC Name(6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one
SMILESCc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4CNC(=O)CO4)cc3Cl)s2)cc(NC(C)C)n1
InChIInChI=1S/C22H23ClFN5O3S/c1-11(2)26-19-5-13(4-12(3)27-19)21-28-29-22(33-21)15-6-17(24)18(7-16(15)23)32-9-14-8-25-20(30)10-31-14/h4-7,11,14H,8-10H2,1-3H3,(H,25,30)(H,26,27)/t14-/m1/s1
InChIKeyXSDXLXDCPHTPBR-CQSZACIVSA-N
XLogP4.08
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one?
The IUPAC name of (6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one (CID 127037053) is (6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one.
What is the SMILES notation for (6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one?
The canonical SMILES for (6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one is Cc1cc(-c2nnc(-c3cc(F)c(OC[C@H]4CNC(=O)CO4)cc3Cl)s2)cc(NC(C)C)n1.
What is the InChIKey of (6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one?
The InChIKey is XSDXLXDCPHTPBR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23ClFN5O3S/c1-11(2)26-19-5-13(4-12(3)27-19)21-28-29-22(33-21)15-6-17(24)18(7-16(15)23)32-9-14-8-25-20(30)10-31-14/h4-7,11,14H,8-10H2,1-3H3,(H,25,30)(H,26,27)/t14-/m1/s1.
What are the key properties of (6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one?
(6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one has a molecular weight of 491.98 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[[5-chloro-2-fluoro-4-[5-[2-methyl-6-(propan-2-ylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenoxy]methyl]morpholin-3-one is sourced from PubChem (CID 127037053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).