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

C31H27N7O2S2 — CID 11238708

IUPAC1-[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
SMILESCc1onc(-c2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)c1-c1csc(C2CCN(C(=O)Cc3cccs3)CC2)n1
InChIInChI=1S/C31H27N7O2S2/c1-19-28(26-18-42-31(32-26)24-12-14-38(15-13-24)27(39)17-25-3-2-16-41-25)29(35-40-19)22-8-4-20(5-9-22)21-6-10-23(11-7-21)30-33-36-37-34-30/h2-11,16,18,24H,12-15,17H2,1H3,(H,33,34,36,37)
InChIKeyAGAGOOBGDWWGLL-UHFFFAOYSA-N
MW593.74 g/mol
LogP6.63
Rot. Bonds7

About 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

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 (PubChem CID 11238708) has the molecular formula C31H27N7O2S2 and a molecular weight of 593.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID11238708
Molecular FormulaC31H27N7O2S2
Molecular Weight593.74 g/mol
Exact Mass593.17
IUPAC Name1-[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
SMILESCc1onc(-c2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)c1-c1csc(C2CCN(C(=O)Cc3cccs3)CC2)n1
InChIInChI=1S/C31H27N7O2S2/c1-19-28(26-18-42-31(32-26)24-12-14-38(15-13-24)27(39)17-25-3-2-16-41-25)29(35-40-19)22-8-4-20(5-9-22)21-6-10-23(11-7-21)30-33-36-37-34-30/h2-11,16,18,24H,12-15,17H2,1H3,(H,33,34,36,37)
InChIKeyAGAGOOBGDWWGLL-UHFFFAOYSA-N
XLogP6.63
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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
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
[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
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
1-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 42764789
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-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 87051841

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1onc(-c2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)c1-c1csc(C2CCN(C(=O)Cc3cccs3)CC2)n1.
What is the InChIKey of 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?
The InChIKey is AGAGOOBGDWWGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O2S2/c1-19-28(26-18-42-31(32-26)24-12-14-38(15-13-24)27(39)17-25-3-2-16-41-25)29(35-40-19)22-8-4-20(5-9-22)21-6-10-23(11-7-21)30-33-36-37-34-30/h2-11,16,18,24H,12-15,17H2,1H3,(H,33,34,36,37).
What are the key properties of 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?
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 has a molecular weight of 593.74 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11238708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).