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

C22H22F3N5O2S — CID 164750175

IUPACN-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C(F)(F)F)nc3c2)cnc1N
InChIInChI=1S/C22H22F3N5O2S/c1-11-3-5-16(13-4-6-17-15(8-13)29-21(33-17)22(23,24)25)30(10-11)20(32)19(31)28-14-7-12(2)18(26)27-9-14/h4,6-9,11,16H,3,5,10H2,1-2H3,(H2,26,27)(H,28,31)/t11-,16+/m0/s1
InChIKeyQJVINIDDQUWJGV-MEDUHNTESA-N
MW477.51 g/mol
LogP4.54
Rot. Bonds2

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

N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 164750175) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
PubChem CID164750175
Molecular FormulaC22H22F3N5O2S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC NameN-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C(F)(F)F)nc3c2)cnc1N
InChIInChI=1S/C22H22F3N5O2S/c1-11-3-5-16(13-4-6-17-15(8-13)29-21(33-17)22(23,24)25)30(10-11)20(32)19(31)28-14-7-12(2)18(26)27-9-14/h4,6-9,11,16H,3,5,10H2,1-2H3,(H2,26,27)(H,28,31)/t11-,16+/m0/s1
InChIKeyQJVINIDDQUWJGV-MEDUHNTESA-N
XLogP4.54
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.54
H-Bond Donors ≤ 52
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 N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (CID 164750175) is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C(F)(F)F)nc3c2)cnc1N.
What is the InChIKey of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The InChIKey is QJVINIDDQUWJGV-MEDUHNTESA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c1-11-3-5-16(13-4-6-17-15(8-13)29-21(33-17)22(23,24)25)30(10-11)20(32)19(31)28-14-7-12(2)18(26)27-9-14/h4,6-9,11,16H,3,5,10H2,1-2H3,(H2,26,27)(H,28,31)/t11-,16+/m0/s1.
What are the key properties of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 477.51 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(trifluoromethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164750175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).