2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide

C22H22F2N4O2S — CID 164993175

IUPAC2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2C[C@H](C)C(F)(F)C[C@H]2c2ccc3scnc3c2)cnc1C
InChIInChI=1S/C22H22F2N4O2S/c1-12-6-16(9-25-14(12)3)27-20(29)21(30)28-10-13(2)22(23,24)8-18(28)15-4-5-19-17(7-15)26-11-31-19/h4-7,9,11,13,18H,8,10H2,1-3H3,(H,27,29)/t13-,18-/m0/s1
InChIKeyFATSMOOPTHCALM-UGSOOPFHSA-N
MW444.51 g/mol
LogP4.49
Rot. Bonds2

About 2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide

2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide (PubChem CID 164993175) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide
PubChem CID164993175
Molecular FormulaC22H22F2N4O2S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2C[C@H](C)C(F)(F)C[C@H]2c2ccc3scnc3c2)cnc1C
InChIInChI=1S/C22H22F2N4O2S/c1-12-6-16(9-25-14(12)3)27-20(29)21(30)28-10-13(2)22(23,24)8-18(28)15-4-5-19-17(7-15)26-11-31-19/h4-7,9,11,13,18H,8,10H2,1-3H3,(H,27,29)/t13-,18-/m0/s1
InChIKeyFATSMOOPTHCALM-UGSOOPFHSA-N
XLogP4.49
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Vopimetostat
CID 164752829
N-(6-Amino-5-Methylpyridin-3-Yl)-2-((2R,5S)-2-(Benzo[D]Thiazol-5-Yl)-5-Methylpiperidin-1-Yl)-2-Oxoacetamide
CID 164753116
2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 138609447
2-[(4-fluorophenyl)methylsulfonyl]-2-[5-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 89962096
2-[5-(2-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89962207
N-[3-(1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 1867212
2-Ethyl-N-(3-{[1,3]thiazolo[5,4-B]pyridin-2-YL}phenyl)butanamide
CID 3515111
N-cyclopentyl-6-oxo-1-thieno[3,2-b]pyridin-6-yl-4-[4-(trifluoromethyl)phenyl]piperazine-2-carboxamide
CID 137642916
2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone
CID 162664403
1,3-Benzothiazol-2-yl-[3-(3-phenylpyrazin-2-yl)azetidin-1-yl]methanone
CID 58546725
N-{7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 86726667
2-[5-(6-fluoropyridin-3-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
CID 89962302

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide?
The IUPAC name of 2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide (CID 164993175) is 2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide.
What is the SMILES notation for 2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide?
The canonical SMILES for 2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide is Cc1cc(NC(=O)C(=O)N2C[C@H](C)C(F)(F)C[C@H]2c2ccc3scnc3c2)cnc1C.
What is the InChIKey of 2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide?
The InChIKey is FATSMOOPTHCALM-UGSOOPFHSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-12-6-16(9-25-14(12)3)27-20(29)21(30)28-10-13(2)22(23,24)8-18(28)15-4-5-19-17(7-15)26-11-31-19/h4-7,9,11,13,18H,8,10H2,1-3H3,(H,27,29)/t13-,18-/m0/s1.
What are the key properties of 2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide?
2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide has a molecular weight of 444.51 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4,4-difluoro-5-methylpiperidin-1-yl]-N-(5,6-dimethyl-3-pyridinyl)-2-oxoacetamide is sourced from PubChem (CID 164993175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).