2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

C26H28F3N5OS — CID 58428982

IUPAC2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCN(c3ccccc3)CC2)nc1)c1sc(N2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C26H28F3N5OS/c27-26(28,29)24-23(36-25(31-24)34-11-5-2-6-12-34)21(35)17-19-9-10-22(30-18-19)33-15-13-32(14-16-33)20-7-3-1-4-8-20/h1,3-4,7-10,18H,2,5-6,11-17H2
InChIKeyVVGRKFAWPCTKMM-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.30
Rot. Bonds6

About 2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 58428982) has the molecular formula C26H28F3N5OS and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
PubChem CID58428982
Molecular FormulaC26H28F3N5OS
Molecular Weight515.61 g/mol
Exact Mass515.20
IUPAC Name2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESO=C(Cc1ccc(N2CCN(c3ccccc3)CC2)nc1)c1sc(N2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C26H28F3N5OS/c27-26(28,29)24-23(36-25(31-24)34-11-5-2-6-12-34)21(35)17-19-9-10-22(30-18-19)33-15-13-32(14-16-33)20-7-3-1-4-8-20/h1,3-4,7-10,18H,2,5-6,11-17H2
InChIKeyVVGRKFAWPCTKMM-UHFFFAOYSA-N
XLogP5.30
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-aminoethyl)-5-[2-[[4-(4,4-difluoropiperidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]pyridine-3-carboxamide
CID 15980473
(4-Amino-2-(pyridin-3-ylamino)thiazol-5-yl)(2-fluorophenyl)methanone
CID 54581340
(4-Amino-2-(pyridin-3-ylamino)thiazol-5-yl)(phenyl)methanone
CID 9922224
3-(2-Phenylethyl)-2-(1,3-thiazol-4-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 24946598
N-{[4-(4-phenyl-1,3-thiazol-2-yl)-1-piperazinyl]carbothioyl}nicotinamide
CID 1017558
(4-Amino-2-(6-(trifluoromethyl)pyridin-3-ylamino)thiazol-5-yl)(2-fluorophenyl)methanone
CID 54585257
(4-Amino-2-(pyridin-3-ylamino)thiazol-5-yl)(3-fluorophenyl)methanone
CID 54586215
(4-Amino-2-(pyridin-2-ylamino)thiazol-5-yl)(3-fluorophenyl)methanone
CID 54587236
(4-Amino-2-(pyridin-2-ylamino)thiazol-5-yl)(2-fluorophenyl)methanone
CID 54587237
(4-Amino-2-(pyridin-3-ylamino)thiazol-5-yl)(pyridin-3-yl)methanone
CID 54587240
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 70681620
[(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 70685892

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (CID 58428982) is 2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is O=C(Cc1ccc(N2CCN(c3ccccc3)CC2)nc1)c1sc(N2CCCCC2)nc1C(F)(F)F.
What is the InChIKey of 2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is VVGRKFAWPCTKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5OS/c27-26(28,29)24-23(36-25(31-24)34-11-5-2-6-12-34)21(35)17-19-9-10-22(30-18-19)33-15-13-32(14-16-33)20-7-3-1-4-8-20/h1,3-4,7-10,18H,2,5-6,11-17H2.
What are the key properties of 2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 515.61 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 58428982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).