methyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate

C17H22N2O3S — CID 18103566

IUPACmethyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C17H22N2O3S/c1-22-15(21)13-9-18-16(23-13)19-14(20)8-17-5-10-2-11(6-17)4-12(3-10)7-17/h9-12H,2-8H2,1H3,(H,18,19,20)
InChIKeyZVLHIBQMJDKAPR-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.47
Rot. Bonds4

About methyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 18103566) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is methyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID18103566
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Namemethyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C17H22N2O3S/c1-22-15(21)13-9-18-16(23-13)19-14(20)8-17-5-10-2-11(6-17)4-12(3-10)7-17/h9-12H,2-8H2,1H3,(H,18,19,20)
InChIKeyZVLHIBQMJDKAPR-UHFFFAOYSA-N
XLogP3.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate (CID 18103566) is methyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of methyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is ZVLHIBQMJDKAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-22-15(21)13-9-18-16(23-13)19-14(20)8-17-5-10-2-11(6-17)4-12(3-10)7-17/h9-12H,2-8H2,1H3,(H,18,19,20).
What are the key properties of methyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-adamantyl)acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18103566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).