N-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C33H31F3N4O6S3 — CID 69316873

IUPACN-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1onc(-c2cccc(-c3ccc(NS(C)(=O)=O)cc3)c2)c1-c1csc(C2CCN(C(=O)Cc3cccs3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H30N4O4S3.C2HF3O2/c1-20-29(27-19-41-31(32-27)22-12-14-35(15-13-22)28(36)18-26-7-4-16-40-26)30(33-39-20)24-6-3-5-23(17-24)21-8-10-25(11-9-21)34-42(2,37)38;3-2(4,5)1(6)7/h3-11,16-17,19,22,34H,12-15,18H2,1-2H3;(H,6,7)
InChIKeyDFPMIZONAOJOCA-UHFFFAOYSA-N
MW732.83 g/mol
LogP7.46
Rot. Bonds8

About N-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 69316873) has the molecular formula C33H31F3N4O6S3 and a molecular weight of 732.83 g/mol. Its IUPAC name is N-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID69316873
Molecular FormulaC33H31F3N4O6S3
Molecular Weight732.83 g/mol
Exact Mass732.14
IUPAC NameN-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1onc(-c2cccc(-c3ccc(NS(C)(=O)=O)cc3)c2)c1-c1csc(C2CCN(C(=O)Cc3cccs3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H30N4O4S3.C2HF3O2/c1-20-29(27-19-41-31(32-27)22-12-14-35(15-13-22)28(36)18-26-7-4-16-40-26)30(33-39-20)24-6-3-5-23(17-24)21-8-10-25(11-9-21)34-42(2,37)38;3-2(4,5)1(6)7/h3-11,16-17,19,22,34H,12-15,18H2,1-2H3;(H,6,7)
InChIKeyDFPMIZONAOJOCA-UHFFFAOYSA-N
XLogP7.46
TPSA142.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.83
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[4-[4-[5-methyl-3-[3-(4-methylsulfonylphenyl)phenyl]-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 11307962
[2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 69315447
1-[4-[4-[3-[3-(4-isocyanophenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 59646762
1-[4-[4-[5-methyl-3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 11238708
[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 3838705
2-amino-5-[2-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-4-one
CID 74225154
1H-imidazol-5-yl-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 23791495
methyl 3-methyl-2-[[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]butanoate
CID 4658166
[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone
CID 135530381
[2-methoxy-4-[3-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-1-enyl]phenyl] acetate
CID 3727595
1-[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 3854129
1,3-dimethyl-5-[[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 23857613

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 69316873) is N-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid is Cc1onc(-c2cccc(-c3ccc(NS(C)(=O)=O)cc3)c2)c1-c1csc(C2CCN(C(=O)Cc3cccs3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is DFPMIZONAOJOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S3.C2HF3O2/c1-20-29(27-19-41-31(32-27)22-12-14-35(15-13-22)28(36)18-26-7-4-16-40-26)30(33-39-20)24-6-3-5-23(17-24)21-8-10-25(11-9-21)34-42(2,37)38;3-2(4,5)1(6)7/h3-11,16-17,19,22,34H,12-15,18H2,1-2H3;(H,6,7).
What are the key properties of N-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 732.83 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69316873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).