2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide

C28H32F3N5O2S — CID 164753765

IUPAC2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide
SMILESCc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cc1C(F)(F)F
InChIInChI=1S/C28H32F3N5O2S/c1-16-4-6-23(19-5-7-24-22(12-19)34-26(39-24)18-8-10-35(3)11-9-18)36(15-16)27(38)25(37)33-20-13-21(28(29,30)31)17(2)32-14-20/h5,7,12-14,16,18,23H,4,6,8-11,15H2,1-3H3,(H,33,37)/t16-,23+/m0/s1
InChIKeyRIZRLMGXSJHKDN-QMHKHESXSA-N
MW559.66 g/mol
LogP5.77
Rot. Bonds3

About 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide

2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide (PubChem CID 164753765) has the molecular formula C28H32F3N5O2S and a molecular weight of 559.66 g/mol. Its IUPAC name is 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide
PubChem CID164753765
Molecular FormulaC28H32F3N5O2S
Molecular Weight559.66 g/mol
Exact Mass559.22
IUPAC Name2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide
SMILESCc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cc1C(F)(F)F
InChIInChI=1S/C28H32F3N5O2S/c1-16-4-6-23(19-5-7-24-22(12-19)34-26(39-24)18-8-10-35(3)11-9-18)36(15-16)27(38)25(37)33-20-13-21(28(29,30)31)17(2)32-14-20/h5,7,12-14,16,18,23H,4,6,8-11,15H2,1-3H3,(H,33,37)/t16-,23+/m0/s1
InChIKeyRIZRLMGXSJHKDN-QMHKHESXSA-N
XLogP5.77
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide?
The IUPAC name of 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide (CID 164753765) is 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide.
What is the SMILES notation for 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide?
The canonical SMILES for 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide is Cc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cc1C(F)(F)F.
What is the InChIKey of 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide?
The InChIKey is RIZRLMGXSJHKDN-QMHKHESXSA-N. The full InChI is InChI=1S/C28H32F3N5O2S/c1-16-4-6-23(19-5-7-24-22(12-19)34-26(39-24)18-8-10-35(3)11-9-18)36(15-16)27(38)25(37)33-20-13-21(28(29,30)31)17(2)32-14-20/h5,7,12-14,16,18,23H,4,6,8-11,15H2,1-3H3,(H,33,37)/t16-,23+/m0/s1.
What are the key properties of 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide?
2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide has a molecular weight of 559.66 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide is sourced from PubChem (CID 164753765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).