ethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate

C16H22N2O2S — CID 10979704

IUPACethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NC23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C16H22N2O2S/c1-2-20-14(19)13-9-17-15(21-13)18-16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,2-8H2,1H3,(H,17,18)
InChIKeyPAXPNBRKTJNTCA-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.70
Rot. Bonds4

About ethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate

ethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate (PubChem CID 10979704) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is ethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate
PubChem CID10979704
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Nameethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NC23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C16H22N2O2S/c1-2-20-14(19)13-9-17-15(21-13)18-16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,2-8H2,1H3,(H,17,18)
InChIKeyPAXPNBRKTJNTCA-UHFFFAOYSA-N
XLogP3.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate (CID 10979704) is ethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(NC23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of ethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is PAXPNBRKTJNTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-2-20-14(19)13-9-17-15(21-13)18-16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,2-8H2,1H3,(H,17,18).
What are the key properties of ethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate?
ethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 306.43 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-adamantylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10979704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).