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

C31H29N3O4S3 — CID 11307962

IUPAC1-[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
SMILESCc1onc(-c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)c1-c1csc(C2CCN(C(=O)Cc3cccs3)CC2)n1
InChIInChI=1S/C31H29N3O4S3/c1-20-29(27-19-40-31(32-27)22-12-14-34(15-13-22)28(35)18-25-7-4-16-39-25)30(33-38-20)24-6-3-5-23(17-24)21-8-10-26(11-9-21)41(2,36)37/h3-11,16-17,19,22H,12-15,18H2,1-2H3
InChIKeyWMWZGUOKJJDIKJ-UHFFFAOYSA-N
MW603.79 g/mol
LogP6.85
Rot. Bonds7

About 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

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 (PubChem CID 11307962) has the molecular formula C31H29N3O4S3 and a molecular weight of 603.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID11307962
Molecular FormulaC31H29N3O4S3
Molecular Weight603.79 g/mol
Exact Mass603.13
IUPAC Name1-[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
SMILESCc1onc(-c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)c1-c1csc(C2CCN(C(=O)Cc3cccs3)CC2)n1
InChIInChI=1S/C31H29N3O4S3/c1-20-29(27-19-40-31(32-27)22-12-14-34(15-13-22)28(35)18-25-7-4-16-39-25)30(33-38-20)24-6-3-5-23(17-24)21-8-10-26(11-9-21)41(2,36)37/h3-11,16-17,19,22H,12-15,18H2,1-2H3
InChIKeyWMWZGUOKJJDIKJ-UHFFFAOYSA-N
XLogP6.85
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
[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
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
[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
[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
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
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
1-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 42764789
2-thiophen-2-yl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 1453694

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1onc(-c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)c1-c1csc(C2CCN(C(=O)Cc3cccs3)CC2)n1.
What is the InChIKey of 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?
The InChIKey is WMWZGUOKJJDIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S3/c1-20-29(27-19-40-31(32-27)22-12-14-34(15-13-22)28(35)18-25-7-4-16-39-25)30(33-38-20)24-6-3-5-23(17-24)21-8-10-26(11-9-21)41(2,36)37/h3-11,16-17,19,22H,12-15,18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 603.79 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11307962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).