[(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone

C20H18F3N3O4S2 — CID 59007199

IUPAC[(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1
InChIInChI=1S/C20H18F3N3O4S2/c1-13-12-25(19(27)14-5-3-2-4-6-14)9-10-26(13)32(28,29)18-8-7-16(31-18)15-11-17(30-24-15)20(21,22)23/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyCRNIOVSEVRHCMT-CYBMUJFWSA-N
MW485.51 g/mol
LogP3.96
Rot. Bonds4

About [(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone

[(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone (PubChem CID 59007199) has the molecular formula C20H18F3N3O4S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is [(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone
PubChem CID59007199
Molecular FormulaC20H18F3N3O4S2
Molecular Weight485.51 g/mol
Exact Mass485.07
IUPAC Name[(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1
InChIInChI=1S/C20H18F3N3O4S2/c1-13-12-25(19(27)14-5-3-2-4-6-14)9-10-26(13)32(28,29)18-8-7-16(31-18)15-11-17(30-24-15)20(21,22)23/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyCRNIOVSEVRHCMT-CYBMUJFWSA-N
XLogP3.96
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,6R)-4-[5-(4-fluorophenyl)isoxazole-3-carbonyl]-3-isobutyl-6-(5-methyl-2-thienyl)piperazin-2-one
CID 60141675
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 10099638
1-[4-(4-{[5-(3-Methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}piperazin-1-YL)phenyl]ethan-1-one
CID 16025009
1-(2,5-Dimethylphenyl)-4-{[5-(3-methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}piperazine
CID 20936213
1-{[5-(3-Methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 20936242
1,1-Dioxo-2-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methyl]-1,2-benzothiazol-3-one
CID 155559682
2-{[5-(3-Methylisoxazol-5-yl)thien-2-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline
CID 20936215
N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 25033310
Mao-B-IN-1
CID 25211608
1-Phenyl-4-({5-[3-(trifluoromethyl)isoxazol-5-yl]thien-2-yl}sulfonyl)piperazine
CID 2823120
N-[(4-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 16025196
1-(2,5-Dimethylphenyl)-4-({5-[5-(trifluoromethyl)-1,2-oxazol-3-YL]thiophen-2-YL}sulfonyl)piperazine
CID 16025219

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone (CID 59007199) is [(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1.
What is the InChIKey of [(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone?
The InChIKey is CRNIOVSEVRHCMT-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18F3N3O4S2/c1-13-12-25(19(27)14-5-3-2-4-6-14)9-10-26(13)32(28,29)18-8-7-16(31-18)15-11-17(30-24-15)20(21,22)23/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1.
What are the key properties of [(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone?
[(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone has a molecular weight of 485.51 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-4-[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 59007199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).