(2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

C23H27F3N4O4S2 — CID 24936372

IUPAC(2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C23H27F3N4O4S2/c24-23(25,26)17-7-4-8-18(14-17)36(33,34)29-10-11-30(20(31)15-29)19(13-16-5-2-1-3-6-16)21(32)28-22-27-9-12-35-22/h4,7-9,12,14,16,19H,1-3,5-6,10-11,13,15H2,(H,27,28,32)/t19-/m0/s1
InChIKeyMYJKGORBVHSVHD-IBGZPJMESA-N
MW544.62 g/mol
LogP3.97
Rot. Bonds7

About (2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

(2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 24936372) has the molecular formula C23H27F3N4O4S2 and a molecular weight of 544.62 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID24936372
Molecular FormulaC23H27F3N4O4S2
Molecular Weight544.62 g/mol
Exact Mass544.14
IUPAC Name(2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C23H27F3N4O4S2/c24-23(25,26)17-7-4-8-18(14-17)36(33,34)29-10-11-30(20(31)15-29)19(13-16-5-2-1-3-6-16)21(32)28-22-27-9-12-35-22/h4,7-9,12,14,16,19H,1-3,5-6,10-11,13,15H2,(H,27,28,32)/t19-/m0/s1
InChIKeyMYJKGORBVHSVHD-IBGZPJMESA-N
XLogP3.97
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 24936372) is (2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1=O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is MYJKGORBVHSVHD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27F3N4O4S2/c24-23(25,26)17-7-4-8-18(14-17)36(33,34)29-10-11-30(20(31)15-29)19(13-16-5-2-1-3-6-16)21(32)28-22-27-9-12-35-22/h4,7-9,12,14,16,19H,1-3,5-6,10-11,13,15H2,(H,27,28,32)/t19-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 544.62 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 24936372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).