methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate

C18H23N3O4S — CID 3645749

IUPACmethyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOCCCN(Cc1nc(C(=O)OC)cs1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-3-25-11-7-10-21(18(23)19-14-8-5-4-6-9-14)12-16-20-15(13-26-16)17(22)24-2/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,19,23)
InChIKeyVNUKCCSUPWJULY-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.39
Rot. Bonds9

About methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3645749) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3645749
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namemethyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOCCCN(Cc1nc(C(=O)OC)cs1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-3-25-11-7-10-21(18(23)19-14-8-5-4-6-9-14)12-16-20-15(13-26-16)17(22)24-2/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,19,23)
InChIKeyVNUKCCSUPWJULY-UHFFFAOYSA-N
XLogP3.39
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5211368
methyl 2-[[(3,5-dimethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5210625
methyl 2-[[(2-chloro-2-phenylacetyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4575202
methyl 2-[[3-ethoxypropyl(naphthalene-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3291372
ethyl 2-[[3-ethoxypropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 5219779
methyl 2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3920263
methyl 2-[[(2-methylphenyl)carbamoyl-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42766922
methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3547839
ethyl 2-[[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42767631
methyl 2-[[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4995261
methyl 2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3969919
methyl 2-[[naphthalen-1-ylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196447

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 3645749) is methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCOCCCN(Cc1nc(C(=O)OC)cs1)C(=O)Nc1ccccc1.
What is the InChIKey of methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is VNUKCCSUPWJULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-3-25-11-7-10-21(18(23)19-14-8-5-4-6-9-14)12-16-20-15(13-26-16)17(22)24-2/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,19,23).
What are the key properties of methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3645749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).