2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide

C22H22FN3O2S — CID 99809689

IUPAC2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1COCCN1c1ccc(NC(=O)c2cnc(Cc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C22H22FN3O2S/c1-15-14-28-11-10-26(15)19-8-6-18(7-9-19)25-22(27)20-13-24-21(29-20)12-16-2-4-17(23)5-3-16/h2-9,13,15H,10-12,14H2,1H3,(H,25,27)/t15-/m1/s1
InChIKeyOPPLLNISPGFEJN-OAHLLOKOSA-N
MW411.50 g/mol
LogP4.35
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide

2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 99809689) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide
PubChem CID99809689
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1COCCN1c1ccc(NC(=O)c2cnc(Cc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C22H22FN3O2S/c1-15-14-28-11-10-26(15)19-8-6-18(7-9-19)25-22(27)20-13-24-21(29-20)12-16-2-4-17(23)5-3-16/h2-9,13,15H,10-12,14H2,1H3,(H,25,27)/t15-/m1/s1
InChIKeyOPPLLNISPGFEJN-OAHLLOKOSA-N
XLogP4.35
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide (CID 99809689) is 2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide is C[C@@H]1COCCN1c1ccc(NC(=O)c2cnc(Cc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is OPPLLNISPGFEJN-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-15-14-28-11-10-26(15)19-8-6-18(7-9-19)25-22(27)20-13-24-21(29-20)12-16-2-4-17(23)5-3-16/h2-9,13,15H,10-12,14H2,1H3,(H,25,27)/t15-/m1/s1.
What are the key properties of 2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide?
2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-N-[4-[(3R)-3-methylmorpholin-4-yl]phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 99809689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).