5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine

C24H23F3N6O2S — CID 170266821

IUPAC5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine
SMILES[H]N=S(=O)(c1ccc(-c2ccc3oc(N)nc3c2)cc1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H23F3N6O2S/c25-24(26,27)17-4-8-22(30-14-17)31-18-9-11-33(12-10-18)36(29,34)19-5-1-15(2-6-19)16-3-7-21-20(13-16)32-23(28)35-21/h1-8,13-14,18,29H,9-12H2,(H2,28,32)(H,30,31)
InChIKeyNQRKKUDSPVGHJH-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.39
Rot. Bonds5

About 5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine

5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine (PubChem CID 170266821) has the molecular formula C24H23F3N6O2S and a molecular weight of 516.55 g/mol. Its IUPAC name is 5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine
PubChem CID170266821
Molecular FormulaC24H23F3N6O2S
Molecular Weight516.55 g/mol
Exact Mass516.16
IUPAC Name5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine
SMILES[H]N=S(=O)(c1ccc(-c2ccc3oc(N)nc3c2)cc1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H23F3N6O2S/c25-24(26,27)17-4-8-22(30-14-17)31-18-9-11-33(12-10-18)36(29,34)19-5-1-15(2-6-19)16-3-7-21-20(13-16)32-23(28)35-21/h1-8,13-14,18,29H,9-12H2,(H2,28,32)(H,30,31)
InChIKeyNQRKKUDSPVGHJH-UHFFFAOYSA-N
XLogP5.39
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479216
5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one
CID 167479218
2,2-dimethyl-6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-4H-1,4-benzoxazin-3-one
CID 167479308
N-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133311693
N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878089
2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide
CID 167479265
N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479196
1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one
CID 175591880
N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide
CID 170267045
methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 133273523
N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878165
N-[1-[4-(1H-indol-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479187

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine (CID 170266821) is 5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine is [H]N=S(=O)(c1ccc(-c2ccc3oc(N)nc3c2)cc1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine?
The InChIKey is NQRKKUDSPVGHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2S/c25-24(26,27)17-4-8-22(30-14-17)31-18-9-11-33(12-10-18)36(29,34)19-5-1-15(2-6-19)16-3-7-21-20(13-16)32-23(28)35-21/h1-8,13-14,18,29H,9-12H2,(H2,28,32)(H,30,31).
What are the key properties of 5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine?
5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine has a molecular weight of 516.55 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 170266821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).