methyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate

C23H22N2O3S — CID 86792151

IUPACmethyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C(=O)c1csc(Cc2ccccc2)n1)C1CCC1
InChIInChI=1S/C23H22N2O3S/c1-28-23(27)18-12-5-6-13-20(18)25(17-10-7-11-17)22(26)19-15-29-21(24-19)14-16-8-3-2-4-9-16/h2-6,8-9,12-13,15,17H,7,10-11,14H2,1H3
InChIKeyIBIHNGPRIPAZOO-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.72
Rot. Bonds6

About methyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate

methyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate (PubChem CID 86792151) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is methyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate
PubChem CID86792151
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Namemethyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C(=O)c1csc(Cc2ccccc2)n1)C1CCC1
InChIInChI=1S/C23H22N2O3S/c1-28-23(27)18-12-5-6-13-20(18)25(17-10-7-11-17)22(26)19-15-29-21(24-19)14-16-8-3-2-4-9-16/h2-6,8-9,12-13,15,17H,7,10-11,14H2,1H3
InChIKeyIBIHNGPRIPAZOO-UHFFFAOYSA-N
XLogP4.72
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclopropylamino]acetic acid
CID 119195383
2-benzyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 38766578
2-benzyl-N-methyl-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 110437086
2-benzyl-N,N-bis(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 78863881
2-benzyl-N-methyl-N-pyrrolidin-3-yl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119550827
2-benzyl-N-piperidin-4-yl-N-propyl-1,3-thiazole-4-carboxamide
CID 119823662
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 78918624
2-benzyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 38018562
2-benzyl-N-(cyclobutylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 96571936
2-benzyl-N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 55670905
2-benzyl-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 110436454

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate?
The IUPAC name of methyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate (CID 86792151) is methyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate.
What is the SMILES notation for methyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate?
The canonical SMILES for methyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate is COC(=O)c1ccccc1N(C(=O)c1csc(Cc2ccccc2)n1)C1CCC1.
What is the InChIKey of methyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate?
The InChIKey is IBIHNGPRIPAZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-28-23(27)18-12-5-6-13-20(18)25(17-10-7-11-17)22(26)19-15-29-21(24-19)14-16-8-3-2-4-9-16/h2-6,8-9,12-13,15,17H,7,10-11,14H2,1H3.
What are the key properties of methyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate?
methyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate has a molecular weight of 406.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate is sourced from PubChem (CID 86792151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).