(2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide

C27H32F3N5OS — CID 166704423

IUPAC(2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)C[C@H](C)N1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32F3N5OS/c1-18-15-34(26-32-23-9-8-21(27(28,29)30)14-24(23)37-26)16-19(2)35(18)25(36)31-22-10-12-33(13-11-22)17-20-6-4-3-5-7-20/h3-9,14,18-19,22H,10-13,15-17H2,1-2H3,(H,31,36)/t18-,19+
InChIKeyQMIVREGJNBQGJY-KDURUIRLSA-N
MW531.65 g/mol
LogP5.59
Rot. Bonds4

About (2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide

(2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide (PubChem CID 166704423) has the molecular formula C27H32F3N5OS and a molecular weight of 531.65 g/mol. Its IUPAC name is (2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide
PubChem CID166704423
Molecular FormulaC27H32F3N5OS
Molecular Weight531.65 g/mol
Exact Mass531.23
IUPAC Name(2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)C[C@H](C)N1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32F3N5OS/c1-18-15-34(26-32-23-9-8-21(27(28,29)30)14-24(23)37-26)16-19(2)35(18)25(36)31-22-10-12-33(13-11-22)17-20-6-4-3-5-7-20/h3-9,14,18-19,22H,10-13,15-17H2,1-2H3,(H,31,36)/t18-,19+
InChIKeyQMIVREGJNBQGJY-KDURUIRLSA-N
XLogP5.59
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 166704671
N-(1-benzylpiperidin-4-yl)-1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 71800308
(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704368
N-(1-benzylpiperidin-4-yl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 20883827
[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylate
CID 166704360
(2R,6S)-N-[1-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 170258631
N-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetamide
CID 71996631
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
(4-benzylpiperazin-1-yl)-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90610151
(2R,6S)-N-(1-benzylpiperidin-4-yl)-4-(4-cyano-3-methoxyphenyl)-2,6-dimethylpiperazine-1-carboxamide
CID 166704840
(2R,5S)-N-(1-benzylpiperidin-4-yl)-4-(6-fluoroquinoxalin-2-yl)-2,5-dimethylpiperazine-1-carboxamide
CID 166704745
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide (CID 166704423) is (2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide is C[C@@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)C[C@H](C)N1C(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide?
The InChIKey is QMIVREGJNBQGJY-KDURUIRLSA-N. The full InChI is InChI=1S/C27H32F3N5OS/c1-18-15-34(26-32-23-9-8-21(27(28,29)30)14-24(23)37-26)16-19(2)35(18)25(36)31-22-10-12-33(13-11-22)17-20-6-4-3-5-7-20/h3-9,14,18-19,22H,10-13,15-17H2,1-2H3,(H,31,36)/t18-,19+.
What are the key properties of (2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide?
(2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide has a molecular weight of 531.65 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166704423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).