(2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone

C24H24F3N3O4S2 — CID 87667941

IUPAC(2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone
SMILESCc1ccccc1C(=O)c1cnc(NC(C2CCNCC2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C24H24F3N3O4S2/c1-15-4-2-3-5-19(15)21(31)20-14-29-23(35-20)30-22(16-10-12-28-13-11-16)36(32,33)18-8-6-17(7-9-18)34-24(25,26)27/h2-9,14,16,22,28H,10-13H2,1H3,(H,29,30)
InChIKeyLMMDTSFXACSYNI-UHFFFAOYSA-N
MW539.60 g/mol
LogP4.79
Rot. Bonds8

About (2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone

(2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone (PubChem CID 87667941) has the molecular formula C24H24F3N3O4S2 and a molecular weight of 539.60 g/mol. Its IUPAC name is (2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone
PubChem CID87667941
Molecular FormulaC24H24F3N3O4S2
Molecular Weight539.60 g/mol
Exact Mass539.12
IUPAC Name(2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone
SMILESCc1ccccc1C(=O)c1cnc(NC(C2CCNCC2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C24H24F3N3O4S2/c1-15-4-2-3-5-19(15)21(31)20-14-29-23(35-20)30-22(16-10-12-28-13-11-16)36(32,33)18-8-6-17(7-9-18)34-24(25,26)27/h2-9,14,16,22,28H,10-13H2,1H3,(H,29,30)
InChIKeyLMMDTSFXACSYNI-UHFFFAOYSA-N
XLogP4.79
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-Methoxy-5-methyl-N-{3-[5-(2-methyl-benzoyl)-thiazol-2-ylamino]-propyl}-benzenesulfonamide
CID 23442592
3-Methoxy-N-{3-[5-(2-methyl-benzoyl)-thiazol-2-ylamino]-propyl}-benzenesulfonamide
CID 23442542
2,5-Dimethoxy-N-{3-[5-(2-methyl-benzoyl)-thiazol-2-ylamino]-propyl}-benzenesulfonamide
CID 23442776
(2-Methylphenyl)-[2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]methanone
CID 11295647
N-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 11443995
[2-[[1-(2-Methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 11444073
N-[4-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]butyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 23442630
N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 23442650
N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 23442784
[4-Amino-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 60005467
2-methoxy-5-methyl-N-piperidin-4-yl-N-[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 69634681
[2-[[(4-Fluorophenyl)sulfonyl-piperidin-4-ylmethyl]amino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone
CID 87667447

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone?
The IUPAC name of (2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone (CID 87667941) is (2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone is Cc1ccccc1C(=O)c1cnc(NC(C2CCNCC2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of (2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone?
The InChIKey is LMMDTSFXACSYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4S2/c1-15-4-2-3-5-19(15)21(31)20-14-29-23(35-20)30-22(16-10-12-28-13-11-16)36(32,33)18-8-6-17(7-9-18)34-24(25,26)27/h2-9,14,16,22,28H,10-13H2,1H3,(H,29,30).
What are the key properties of (2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone?
(2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone has a molecular weight of 539.60 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[2-[[piperidin-4-yl-[4-(trifluoromethoxy)phenyl]sulfonylmethyl]amino]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 87667941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).