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

C23H27F3N4O4S2 — CID 25070548

IUPAC(2S)-3-cyclohexyl-2-[2-oxo-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C23H27F3N4O4S2/c24-23(25,26)17-6-8-18(9-7-17)36(33,34)29-11-12-30(20(31)15-29)19(14-16-4-2-1-3-5-16)21(32)28-22-27-10-13-35-22/h6-10,13,16,19H,1-5,11-12,14-15H2,(H,27,28,32)/t19-/m0/s1
InChIKeyQCIQPBAQZVXREW-IBGZPJMESA-N
MW544.62 g/mol
LogP3.97
Rot. Bonds7

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

(2S)-3-cyclohexyl-2-[2-oxo-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 25070548) 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-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[2-oxo-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID25070548
Molecular FormulaC23H27F3N4O4S2
Molecular Weight544.62 g/mol
Exact Mass544.14
IUPAC Name(2S)-3-cyclohexyl-2-[2-oxo-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C23H27F3N4O4S2/c24-23(25,26)17-6-8-18(9-7-17)36(33,34)29-11-12-30(20(31)15-29)19(14-16-4-2-1-3-5-16)21(32)28-22-27-10-13-35-22/h6-10,13,16,19H,1-5,11-12,14-15H2,(H,27,28,32)/t19-/m0/s1
InChIKeyQCIQPBAQZVXREW-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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Related Compounds

N-(thiazol-2-yl)-1-tosylpyrrolidine-2-carboxamide
CID 3739028
3-Cyclopentyl-N-thiazol-2-yl-2-(4-trifluoromethanesulfonyl-phenyl)-propionamide
CID 12088918
(2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 25069589
(2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 25071203
(2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25072138
(2S)-3-cyclohexyl-2-[4-(3-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25073999
(2S)-3-cyclohexyl-2-[4-(3,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 57657277
6-[(4-methylphenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)hexanamide
CID 647437
3-(4-morpholin-4-ylsulfonylphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 2475600
2-[(4-methylphenyl)sulfonyl]-N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 3744337
(2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 24747482
N-[4-Guanidino-1-(thiazole-2-carbonyl)-butyl]-2-[2-oxo-4-(4-trifluoromethyl-benzenesulfonyl)-piperazin-1-yl]-acetamide
CID 44376288

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[2-oxo-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-[2-oxo-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 25070548) is (2S)-3-cyclohexyl-2-[2-oxo-4-[4-(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-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-[2-oxo-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1=O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[2-oxo-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is QCIQPBAQZVXREW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27F3N4O4S2/c24-23(25,26)17-6-8-18(9-7-17)36(33,34)29-11-12-30(20(31)15-29)19(14-16-4-2-1-3-5-16)21(32)28-22-27-10-13-35-22/h6-10,13,16,19H,1-5,11-12,14-15H2,(H,27,28,32)/t19-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[2-oxo-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-3-cyclohexyl-2-[2-oxo-4-[4-(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-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 25070548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).