ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate

C18H23N3O4S — CID 1198299

IUPACethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C(=O)Nc2cccc(OC)c2)C(C)C)n1
InChIInChI=1S/C18H23N3O4S/c1-5-25-17(22)15-11-26-16(20-15)10-21(12(2)3)18(23)19-13-7-6-8-14(9-13)24-4/h6-9,11-12H,5,10H2,1-4H3,(H,19,23)
InChIKeyNAQHUDMYNGGVTQ-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.77
Rot. Bonds7

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

ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 1198299) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID1198299
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Nameethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C(=O)Nc2cccc(OC)c2)C(C)C)n1
InChIInChI=1S/C18H23N3O4S/c1-5-25-17(22)15-11-26-16(20-15)10-21(12(2)3)18(23)19-13-7-6-8-14(9-13)24-4/h6-9,11-12H,5,10H2,1-4H3,(H,19,23)
InChIKeyNAQHUDMYNGGVTQ-UHFFFAOYSA-N
XLogP3.77
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198295
ethyl 2-[[(3-methoxybenzoyl)-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1196765
ethyl 2-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198286
methyl 2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1196474
ethyl 2-[[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198455
3-(3-chlorophenyl)-1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
CID 1200426
2-[[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 1199747
ethyl 2-[[cyclopropyl-[(3-fluorophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198322
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196095
ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5205664
ethyl 2-[[octanoyl(propan-2-yl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3525760
ethyl 2-[amino-(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045365

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate (CID 1198299) is ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(C(=O)Nc2cccc(OC)c2)C(C)C)n1.
What is the InChIKey of ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NAQHUDMYNGGVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-5-25-17(22)15-11-26-16(20-15)10-21(12(2)3)18(23)19-13-7-6-8-14(9-13)24-4/h6-9,11-12H,5,10H2,1-4H3,(H,19,23).
What are the key properties of ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1198299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).