ethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate

C17H23N3O3S — CID 68921150

IUPACethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C(N)=O)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C17H23N3O3S/c1-2-23-14(21)13-9-19-16(24-13)20(15(18)22)17-6-10-3-11(7-17)5-12(4-10)8-17/h9-12H,2-8H2,1H3,(H2,18,22)
InChIKeyGPHDVHINKJRFIR-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.17
Rot. Bonds4

About ethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate

ethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 68921150) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is ethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID68921150
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nameethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N(C(N)=O)C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C17H23N3O3S/c1-2-23-14(21)13-9-19-16(24-13)20(15(18)22)17-6-10-3-11(7-17)5-12(4-10)8-17/h9-12H,2-8H2,1H3,(H2,18,22)
InChIKeyGPHDVHINKJRFIR-UHFFFAOYSA-N
XLogP3.17
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate (CID 68921150) is ethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N(C(N)=O)C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of ethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is GPHDVHINKJRFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-2-23-14(21)13-9-19-16(24-13)20(15(18)22)17-6-10-3-11(7-17)5-12(4-10)8-17/h9-12H,2-8H2,1H3,(H2,18,22).
What are the key properties of ethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate?
ethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-adamantyl(carbamoyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 68921150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).