methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate

C24H26N4O4S — CID 91394008

IUPACmethyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate
SMILESCOC(=O)C(NC(=S)c1cc(-c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)no1)C(C)C
InChIInChI=1S/C24H26N4O4S/c1-14(2)21(23(29)31-4)27-22(33)20-13-19(28-32-20)16-7-11-18(12-8-16)26-24(30)25-17-9-5-15(3)6-10-17/h5-14,21H,1-4H3,(H,27,33)(H2,25,26,30)
InChIKeySEHNNVBXFORXRP-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.76
Rot. Bonds7

About methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate

methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate (PubChem CID 91394008) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate
PubChem CID91394008
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Namemethyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate
SMILESCOC(=O)C(NC(=S)c1cc(-c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)no1)C(C)C
InChIInChI=1S/C24H26N4O4S/c1-14(2)21(23(29)31-4)27-22(33)20-13-19(28-32-20)16-7-11-18(12-8-16)26-24(30)25-17-9-5-15(3)6-10-17/h5-14,21H,1-4H3,(H,27,33)(H2,25,26,30)
InChIKeySEHNNVBXFORXRP-UHFFFAOYSA-N
XLogP4.76
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[3-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353335
methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181433
methyl 2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354612
methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353444
methyl 3-methyl-2-[[3-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67353498
methyl (2S)-2-[[3-[4-[(2-chloro-6-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354878
methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67355648
methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354289
methyl (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352515
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate
CID 67353753
methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352410
(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353565

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate (CID 91394008) is methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate is COC(=O)C(NC(=S)c1cc(-c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)no1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate?
The InChIKey is SEHNNVBXFORXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-14(2)21(23(29)31-4)27-22(33)20-13-19(28-32-20)16-7-11-18(12-8-16)26-24(30)25-17-9-5-15(3)6-10-17/h5-14,21H,1-4H3,(H,27,33)(H2,25,26,30).
What are the key properties of methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate?
methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate has a molecular weight of 466.56 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate is sourced from PubChem (CID 91394008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).