methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate

C31H29N3O4S — CID 59140598

IUPACmethyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(Nc3cc(C(=O)NC4CC4)ccc3C)sc2C(=O)CCc2ccccc2)c1
InChIInChI=1S/C31H29N3O4S/c1-19-11-13-22(29(36)32-24-14-15-24)18-25(19)33-31-34-27(21-9-6-10-23(17-21)30(37)38-2)28(39-31)26(35)16-12-20-7-4-3-5-8-20/h3-11,13,17-18,24H,12,14-16H2,1-2H3,(H,32,36)(H,33,34)
InChIKeyACQYRDJOEKXFRL-UHFFFAOYSA-N
MW539.66 g/mol
LogP6.36
Rot. Bonds10

About methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate

methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate (PubChem CID 59140598) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate
PubChem CID59140598
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC Namemethyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(Nc3cc(C(=O)NC4CC4)ccc3C)sc2C(=O)CCc2ccccc2)c1
InChIInChI=1S/C31H29N3O4S/c1-19-11-13-22(29(36)32-24-14-15-24)18-25(19)33-31-34-27(21-9-6-10-23(17-21)30(37)38-2)28(39-31)26(35)16-12-20-7-4-3-5-8-20/h3-11,13,17-18,24H,12,14-16H2,1-2H3,(H,32,36)(H,33,34)
InChIKeyACQYRDJOEKXFRL-UHFFFAOYSA-N
XLogP6.36
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate with MolForge

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Related Compounds

3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide
CID 59140579
4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 11239781
tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
CID 11422408
N-cyclopropyl-3-[[4-[3-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylbenzamide
CID 141106921
N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide
CID 11261880
2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 142981914
4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 89112306
[4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate
CID 87581527
methyl 3-(2-amino-5-benzoyl-1,3-thiazol-4-yl)benzoate
CID 87074568
4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 89154921
N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide
CID 142981921
tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate;N-cyclopropylformamide
CID 142981898

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate (CID 59140598) is methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate is COC(=O)c1cccc(-c2nc(Nc3cc(C(=O)NC4CC4)ccc3C)sc2C(=O)CCc2ccccc2)c1.
What is the InChIKey of methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate?
The InChIKey is ACQYRDJOEKXFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-19-11-13-22(29(36)32-24-14-15-24)18-25(19)33-31-34-27(21-9-6-10-23(17-21)30(37)38-2)28(39-31)26(35)16-12-20-7-4-3-5-8-20/h3-11,13,17-18,24H,12,14-16H2,1-2H3,(H,32,36)(H,33,34).
What are the key properties of methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate?
methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate has a molecular weight of 539.66 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 59140598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).