benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C27H31F3N4O3S2 — CID 174522787

IUPACbenzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(c2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)CC1.c1ccccc1
InChIInChI=1S/C21H25F3N4O3S2.C6H6/c1-33(30,31)28-7-5-15(6-8-28)19-25-18(14-32-19)20(29)27-11-9-26(10-12-27)17-4-2-3-16(13-17)21(22,23)24;1-2-4-6-5-3-1/h2-4,13-15H,5-12H2,1H3;1-6H
InChIKeyJNOKDJRZPICGLO-UHFFFAOYSA-N
MW580.70 g/mol
LogP4.95
Rot. Bonds4

About benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 174522787) has the molecular formula C27H31F3N4O3S2 and a molecular weight of 580.70 g/mol. Its IUPAC name is benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namebenzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID174522787
Molecular FormulaC27H31F3N4O3S2
Molecular Weight580.70 g/mol
Exact Mass580.18
IUPAC Namebenzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(c2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)CC1.c1ccccc1
InChIInChI=1S/C21H25F3N4O3S2.C6H6/c1-33(30,31)28-7-5-15(6-8-28)19-25-18(14-32-19)20(29)27-11-9-26(10-12-27)17-4-2-3-16(13-17)21(22,23)24;1-2-4-6-5-3-1/h2-4,13-15H,5-12H2,1H3;1-6H
InChIKeyJNOKDJRZPICGLO-UHFFFAOYSA-N
XLogP4.95
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.70
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 23113295
2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid
CID 172783076
4-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]benzonitrile
CID 67309674
(3-methoxyphenyl)-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 67310297
chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate
CID 174536185
[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 67309675
N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 3283645
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride
CID 120639500
[4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67309841
1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea
CID 16821081
[4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 3715646
4-chloro-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
CID 16915165

Frequently Asked Questions

What is the IUPAC name of benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 174522787) is benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CS(=O)(=O)N1CCC(c2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)CC1.c1ccccc1.
What is the InChIKey of benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is JNOKDJRZPICGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3S2.C6H6/c1-33(30,31)28-7-5-15(6-8-28)19-25-18(14-32-19)20(29)27-11-9-26(10-12-27)17-4-2-3-16(13-17)21(22,23)24;1-2-4-6-5-3-1/h2-4,13-15H,5-12H2,1H3;1-6H.
What are the key properties of benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 580.70 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 174522787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).