(2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone

C20H24F3N3O4S2 — CID 21100156

IUPAC(2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
SMILESCCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)s2)CC1
InChIInChI=1S/C20H24F3N3O4S2/c1-4-13(2)30-16-6-5-14(32(3,28)29)11-15(16)18(27)25-7-9-26(10-8-25)19-24-12-17(31-19)20(21,22)23/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyHBAKLKBWBGRRFU-UHFFFAOYSA-N
MW491.56 g/mol
LogP3.71
Rot. Bonds6

About (2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone

(2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 21100156) has the molecular formula C20H24F3N3O4S2 and a molecular weight of 491.56 g/mol. Its IUPAC name is (2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
PubChem CID21100156
Molecular FormulaC20H24F3N3O4S2
Molecular Weight491.56 g/mol
Exact Mass491.12
IUPAC Name(2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
SMILESCCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)s2)CC1
InChIInChI=1S/C20H24F3N3O4S2/c1-4-13(2)30-16-6-5-14(32(3,28)29)11-15(16)18(27)25-7-9-26(10-8-25)19-24-12-17(31-19)20(21,22)23/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyHBAKLKBWBGRRFU-UHFFFAOYSA-N
XLogP3.71
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 11699386
[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 21100303
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 21100250
[4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone
CID 69324881
4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile
CID 69290137
1-[methylidene-[3-[4-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-oxo-λ6-sulfanyl]ethanone
CID 162552195
[4-[5-(benzenesulfonyl)-1,3-thiazol-2-yl]piperazin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-5-methylsulfonylphenyl]methanone
CID 141447760
[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
CID 87668531
[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-(3,4,5-trifluoro-6-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 87768019
methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate
CID 141255612
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone
CID 53319952
2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile
CID 21100209

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone (CID 21100156) is (2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone is CCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)s2)CC1.
What is the InChIKey of (2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is HBAKLKBWBGRRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O4S2/c1-4-13(2)30-16-6-5-14(32(3,28)29)11-15(16)18(27)25-7-9-26(10-8-25)19-24-12-17(31-19)20(21,22)23/h5-6,11-13H,4,7-10H2,1-3H3.
What are the key properties of (2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone?
(2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 491.56 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-yloxy-5-methylsulfonylphenyl)-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 21100156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).