1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C24H26F3N5OS — CID 31429971

IUPAC1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C24H26F3N5OS/c25-24(26,27)18-7-8-21(28-14-18)31-12-10-30(11-13-31)16-22(33)32-9-3-4-17(15-32)23-29-19-5-1-2-6-20(19)34-23/h1-2,5-8,14,17H,3-4,9-13,15-16H2/t17-/m0/s1
InChIKeyGGFNWONEDKYATN-KRWDZBQOSA-N
MW489.57 g/mol
LogP4.24
Rot. Bonds4

About 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 31429971) has the molecular formula C24H26F3N5OS and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID31429971
Molecular FormulaC24H26F3N5OS
Molecular Weight489.57 g/mol
Exact Mass489.18
IUPAC Name1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C24H26F3N5OS/c25-24(26,27)18-7-8-21(28-14-18)31-12-10-30(11-13-31)16-22(33)32-9-3-4-17(15-32)23-29-19-5-1-2-6-20(19)34-23/h1-2,5-8,14,17H,3-4,9-13,15-16H2/t17-/m0/s1
InChIKeyGGFNWONEDKYATN-KRWDZBQOSA-N
XLogP4.24
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8616526
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8653046
1-(azepan-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78788182
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43010643
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 45354933
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 90609427
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 16857612
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 31429971) is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is GGFNWONEDKYATN-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26F3N5OS/c25-24(26,27)18-7-8-21(28-14-18)31-12-10-30(11-13-31)16-22(33)32-9-3-4-17(15-32)23-29-19-5-1-2-6-20(19)34-23/h1-2,5-8,14,17H,3-4,9-13,15-16H2/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 489.57 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 31429971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).