(2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

C23H26F3N5OS — CID 58033170

IUPAC(2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCC(C)Cc1ccc2nc(NC(=O)N3CCN(c4ncccc4C(F)(F)F)C[C@H]3C)sc2c1
InChIInChI=1S/C23H26F3N5OS/c1-14(2)11-16-6-7-18-19(12-16)33-21(28-18)29-22(32)31-10-9-30(13-15(31)3)20-17(23(24,25)26)5-4-8-27-20/h4-8,12,14-15H,9-11,13H2,1-3H3,(H,28,29,32)/t15-/m1/s1
InChIKeyFYEHKPVSQOOGNP-OAHLLOKOSA-N
MW477.56 g/mol
LogP5.65
Rot. Bonds4

About (2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

(2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 58033170) has the molecular formula C23H26F3N5OS and a molecular weight of 477.56 g/mol. Its IUPAC name is (2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID58033170
Molecular FormulaC23H26F3N5OS
Molecular Weight477.56 g/mol
Exact Mass477.18
IUPAC Name(2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCC(C)Cc1ccc2nc(NC(=O)N3CCN(c4ncccc4C(F)(F)F)C[C@H]3C)sc2c1
InChIInChI=1S/C23H26F3N5OS/c1-14(2)11-16-6-7-18-19(12-16)33-21(28-18)29-22(32)31-10-9-30(13-15(31)3)20-17(23(24,25)26)5-4-8-27-20/h4-8,12,14-15H,9-11,13H2,1-3H3,(H,28,29,32)/t15-/m1/s1
InChIKeyFYEHKPVSQOOGNP-OAHLLOKOSA-N
XLogP5.65
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of (2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 58033170) is (2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is CC(C)Cc1ccc2nc(NC(=O)N3CCN(c4ncccc4C(F)(F)F)C[C@H]3C)sc2c1.
What is the InChIKey of (2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is FYEHKPVSQOOGNP-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26F3N5OS/c1-14(2)11-16-6-7-18-19(12-16)33-21(28-18)29-22(32)31-10-9-30(13-15(31)3)20-17(23(24,25)26)5-4-8-27-20/h4-8,12,14-15H,9-11,13H2,1-3H3,(H,28,29,32)/t15-/m1/s1.
What are the key properties of (2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
(2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[6-(2-methylpropyl)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 58033170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).