methyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate

C18H22N2O4S — CID 42766818

IUPACmethyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(C(=O)COCc2ccccc2)C(C)C)n1
InChIInChI=1S/C18H22N2O4S/c1-13(2)20(9-16-19-15(12-25-16)18(22)23-3)17(21)11-24-10-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3
InChIKeyNHTKBVKNRBWKRN-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.88
Rot. Bonds8

About methyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 42766818) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID42766818
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namemethyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN(C(=O)COCc2ccccc2)C(C)C)n1
InChIInChI=1S/C18H22N2O4S/c1-13(2)20(9-16-19-15(12-25-16)18(22)23-3)17(21)11-24-10-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3
InChIKeyNHTKBVKNRBWKRN-UHFFFAOYSA-N
XLogP2.88
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 810933
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1196474
methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 811069
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46671041
2-[[propanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 810497
2-[[(2,2-diphenylacetyl)-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1195988
2-[[3-methylbutanoyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 3494429
methyl 2-[[3-methylbutyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7328603
methyl 2-[[(2-chloro-2-phenylacetyl)-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4575202
ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3525760
ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198299

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate (CID 42766818) is methyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(CN(C(=O)COCc2ccccc2)C(C)C)n1.
What is the InChIKey of methyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NHTKBVKNRBWKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-13(2)20(9-16-19-15(12-25-16)18(22)23-3)17(21)11-24-10-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3.
What are the key properties of methyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-phenylmethoxyacetyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42766818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).