ethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C31H32N2O3S — CID 66580717

IUPACethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4N(C)CCSc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C31H32N2O3S/c1-4-35-30(34)31(18-19-31)26-16-14-24(15-17-26)23-10-12-25(13-11-23)29-28(22(2)32-36-29)33(3)20-21-37-27-8-6-5-7-9-27/h5-17H,4,18-21H2,1-3H3
InChIKeyWBIGAJAHVPAKAS-UHFFFAOYSA-N
MW512.68 g/mol
LogP7.14
Rot. Bonds10

About ethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66580717) has the molecular formula C31H32N2O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID66580717
Molecular FormulaC31H32N2O3S
Molecular Weight512.68 g/mol
Exact Mass512.21
IUPAC Nameethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4N(C)CCSc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C31H32N2O3S/c1-4-35-30(34)31(18-19-31)26-16-14-24(15-17-26)23-10-12-25(13-11-23)29-28(22(2)32-36-29)33(3)20-21-37-27-8-6-5-7-9-27/h5-17H,4,18-21H2,1-3H3
InChIKeyWBIGAJAHVPAKAS-UHFFFAOYSA-N
XLogP7.14
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 158210025
ethyl 1-[4-[4-[3-methyl-4-[methyl(4-phenylbutan-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578145
ethyl 1-[4-[4-[4-[cyclopropyl(ethoxycarbonyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 67479375
ethyl 1-[4-[4-[4-[1-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 67093187
ethyl 1-[4-[4-[4-[(2S)-2-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578335
ethyl 1-[4-[4-[4-[(3-benzylphenyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66577743
ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578101
ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66577468
ethyl 1-[4-[4-[4-[3-(N-ethylanilino)-3-oxopropyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578752
ethyl 5-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71266194
ethyl 1-[4-[4-(3-methyl-4-pentyl-1,2-oxazol-5-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 66579962
ethyl 1-[4-[4-[3-methyl-4-[(5-phenyltriazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66579408

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66580717) is ethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4N(C)CCSc4ccccc4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is WBIGAJAHVPAKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3S/c1-4-35-30(34)31(18-19-31)26-16-14-24(15-17-26)23-10-12-25(13-11-23)29-28(22(2)32-36-29)33(3)20-21-37-27-8-6-5-7-9-27/h5-17H,4,18-21H2,1-3H3.
What are the key properties of ethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 512.68 g/mol, XLogP of 7.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[3-methyl-4-[methyl(2-phenylsulfanylethyl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66580717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).