methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate

C15H17N3O3S — CID 86856106

IUPACmethyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N(C)Cc2csc(C)n2)cc1
InChIInChI=1S/C15H17N3O3S/c1-10-16-13(9-22-10)8-18(2)15(20)17-12-6-4-11(5-7-12)14(19)21-3/h4-7,9H,8H2,1-3H3,(H,17,20)
InChIKeyTYABFPYRRSZXQM-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.90
Rot. Bonds4

About methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate

methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate (PubChem CID 86856106) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate
PubChem CID86856106
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Namemethyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N(C)Cc2csc(C)n2)cc1
InChIInChI=1S/C15H17N3O3S/c1-10-16-13(9-22-10)8-18(2)15(20)17-12-6-4-11(5-7-12)14(19)21-3/h4-7,9H,8H2,1-3H3,(H,17,20)
InChIKeyTYABFPYRRSZXQM-UHFFFAOYSA-N
XLogP2.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate
CID 86856111
3-(2,5-dimethoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 86856033
N-[4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]phenyl]acetamide
CID 86856078
3-(2-chlorophenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 47278023
3-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 86856076
3,4-dimethoxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 110718140
4-(dimethylamino)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47451144
3-[3-(cyclohexyloxymethyl)phenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 86856207
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea
CID 95899324
butyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate
CID 47039960
3-cyclooctyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 47455518
3-[[4-(ethoxymethyl)phenyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 86855090

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate?
The IUPAC name of methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate (CID 86856106) is methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N(C)Cc2csc(C)n2)cc1.
What is the InChIKey of methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate?
The InChIKey is TYABFPYRRSZXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-10-16-13(9-22-10)8-18(2)15(20)17-12-6-4-11(5-7-12)14(19)21-3/h4-7,9H,8H2,1-3H3,(H,17,20).
What are the key properties of methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate?
methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate has a molecular weight of 319.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 86856106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).