methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate

C17H21N3O3S — CID 811069

IUPACmethyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCN(Cc1nc(C(=O)OC)cs1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H21N3O3S/c1-3-9-20(11-15-19-14(12-24-15)16(21)23-2)17(22)18-10-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H,18,22)
InChIKeyDBPYRFQTCBIKLJ-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.05
Rot. Bonds7

About methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 811069) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID811069
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Namemethyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCN(Cc1nc(C(=O)OC)cs1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H21N3O3S/c1-3-9-20(11-15-19-14(12-24-15)16(21)23-2)17(22)18-10-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H,18,22)
InChIKeyDBPYRFQTCBIKLJ-UHFFFAOYSA-N
XLogP3.05
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[naphthalene-1-carbonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766734
methyl 2-[[naphthalen-1-ylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196447
methyl 2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3969919
methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 811008
methyl 2-[[3-phenylprop-2-enoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810904
methyl 2-[[2-phenylbutanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3997685
methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766911
methyl 2-[(diethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylate
CID 110481709
methyl 2-[[(3,5-dichlorobenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1197592
methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3652757
methyl 2-[[hexanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5133058
methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3645749

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 811069) is methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCN(Cc1nc(C(=O)OC)cs1)C(=O)NCc1ccccc1.
What is the InChIKey of methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is DBPYRFQTCBIKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-9-20(11-15-19-14(12-24-15)16(21)23-2)17(22)18-10-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H,18,22).
What are the key properties of methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 811069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).