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

C23H26F3N5OS — CID 87470324

IUPAC(2R)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCCC(C)c1ccc2nc(NC(=O)N3CCN(c4ncccc4C(F)(F)F)C[C@H]3C)sc2c1
InChIInChI=1S/C23H26F3N5OS/c1-4-14(2)16-7-8-18-19(12-16)33-21(28-18)29-22(32)31-11-10-30(13-15(31)3)20-17(23(24,25)26)6-5-9-27-20/h5-9,12,14-15H,4,10-11,13H2,1-3H3,(H,28,29,32)/t14?,15-/m1/s1
InChIKeyURYLKMQHYIVGDG-YSSOQSIOSA-N
MW477.56 g/mol
LogP5.97
Rot. Bonds4

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

(2R)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 87470324) has the molecular formula C23H26F3N5OS and a molecular weight of 477.56 g/mol. Its IUPAC name is (2R)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID87470324
Molecular FormulaC23H26F3N5OS
Molecular Weight477.56 g/mol
Exact Mass477.18
IUPAC Name(2R)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCCC(C)c1ccc2nc(NC(=O)N3CCN(c4ncccc4C(F)(F)F)C[C@H]3C)sc2c1
InChIInChI=1S/C23H26F3N5OS/c1-4-14(2)16-7-8-18-19(12-16)33-21(28-18)29-22(32)31-11-10-30(13-15(31)3)20-17(23(24,25)26)6-5-9-27-20/h5-9,12,14-15H,4,10-11,13H2,1-3H3,(H,28,29,32)/t14?,15-/m1/s1
InChIKeyURYLKMQHYIVGDG-YSSOQSIOSA-N
XLogP5.97
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 ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(2S)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 71498842
N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44481151
N-(6-Amino-5-Methylpyridin-3-Yl)-2-((2R,5S)-2-(Benzo[D]Thiazol-5-Yl)-5-Methylpiperidin-1-Yl)-2-Oxoacetamide
CID 164753116
(1s,2s)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]cyclopropanecarboxamide
CID 71777716
1-[2-(Dimethylamino)ethyl]-3-[6-(2-ethylphenyl)-1,3-benzothiazol-2-yl]urea
CID 71654679
N-(6-ethylbenzo[d]thiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 16032581
1-Ethyl-3-(5-pyridin-3-yl-7-pyridin-2-yl-benzothiazol-2-yl)-urea
CID 23634414
N-(6-(2-benzylpyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182146
1-Ethyl-3-[6-[5-(trifluoromethyl)pyridin-3-yl]-1,3-benzothiazol-2-yl]urea
CID 44466962
N-(4-(benzo[d]thiazol-2-yl)phenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 44564751
N-[5-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]-2-pyridinyl]acetamide
CID 45482753
N-(6-(2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 51357948

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of (2R)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 87470324) is (2R)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is CCC(C)c1ccc2nc(NC(=O)N3CCN(c4ncccc4C(F)(F)F)C[C@H]3C)sc2c1.
What is the InChIKey of (2R)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is URYLKMQHYIVGDG-YSSOQSIOSA-N. The full InChI is InChI=1S/C23H26F3N5OS/c1-4-14(2)16-7-8-18-19(12-16)33-21(28-18)29-22(32)31-11-10-30(13-15(31)3)20-17(23(24,25)26)6-5-9-27-20/h5-9,12,14-15H,4,10-11,13H2,1-3H3,(H,28,29,32)/t14?,15-/m1/s1.
What are the key properties of (2R)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
(2R)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 87470324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).