methyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

C14H18N2O3S — CID 98443491

IUPACmethyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)s1
InChIInChI=1S/C14H18N2O3S/c1-19-13(18)11-7-15-14(20-11)16-12(17)6-10-5-8-2-3-9(10)4-8/h7-10H,2-6H2,1H3,(H,15,16,17)/t8-,9-,10-/m0/s1
InChIKeyWLLIBYLSPMCZQG-GUBZILKMSA-N
MW294.38 g/mol
LogP2.69
Rot. Bonds4

About methyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 98443491) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID98443491
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Namemethyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)s1
InChIInChI=1S/C14H18N2O3S/c1-19-13(18)11-7-15-14(20-11)16-12(17)6-10-5-8-2-3-9(10)4-8/h7-10H,2-6H2,1H3,(H,15,16,17)/t8-,9-,10-/m0/s1
InChIKeyWLLIBYLSPMCZQG-GUBZILKMSA-N
XLogP2.69
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 98443491) is methyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)s1.
What is the InChIKey of methyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is WLLIBYLSPMCZQG-GUBZILKMSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-19-13(18)11-7-15-14(20-11)16-12(17)6-10-5-8-2-3-9(10)4-8/h7-10H,2-6H2,1H3,(H,15,16,17)/t8-,9-,10-/m0/s1.
What are the key properties of methyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98443491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).