ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate

C14H23N3O3S — CID 116697639

IUPACethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NCCCN(CC)CC)cs1
InChIInChI=1S/C14H23N3O3S/c1-4-17(5-2)9-7-8-15-12(18)11-10-21-13(16-11)14(19)20-6-3/h10H,4-9H2,1-3H3,(H,15,18)
InChIKeyZCZLWOHTTANOAC-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.78
Rot. Bonds9

About ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate

ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate (PubChem CID 116697639) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate
PubChem CID116697639
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Nameethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)NCCCN(CC)CC)cs1
InChIInChI=1S/C14H23N3O3S/c1-4-17(5-2)9-7-8-15-12(18)11-10-21-13(16-11)14(19)20-6-3/h10H,4-9H2,1-3H3,(H,15,18)
InChIKeyZCZLWOHTTANOAC-UHFFFAOYSA-N
XLogP1.78
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.78
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

ethyl 4-[2-(diethylamino)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697620
2-amino-N-[3-(diethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 55116109
ethyl 4-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697982
ethyl 4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697992
ethyl 4-[2-(ethylsulfamoyl)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 106341808
ethyl 4-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 106106171
ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 106197397
ethyl 4-(2-piperazin-1-ylethylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116697783
ethyl 4-(cyclopent-3-en-1-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116698257
ethyl 4-[2-ethoxyethyl(ethyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698032
ethyl 4-[(5-methylthiophen-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697952
ethyl 4-[(5-methylfuran-2-yl)methylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697972

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate (CID 116697639) is ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)NCCCN(CC)CC)cs1.
What is the InChIKey of ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate?
The InChIKey is ZCZLWOHTTANOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-4-17(5-2)9-7-8-15-12(18)11-10-21-13(16-11)14(19)20-6-3/h10H,4-9H2,1-3H3,(H,15,18).
What are the key properties of ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate has a molecular weight of 313.42 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 116697639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).