[(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C24H28N2O4S — CID 98419725

IUPAC[(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCCc1ccc(-c2csc(NC(=O)[C@@H](C)OC(=O)C3C[C@@H]4CCC[C@@H](C3)C4=O)n2)cc1
InChIInChI=1S/C24H28N2O4S/c1-3-15-7-9-16(10-8-15)20-13-31-24(25-20)26-22(28)14(2)30-23(29)19-11-17-5-4-6-18(12-19)21(17)27/h7-10,13-14,17-19H,3-6,11-12H2,1-2H3,(H,25,26,28)/t14-,17+,18+/m1/s1
InChIKeyWLLDHXBPVIWSMT-JLSDUUJJSA-N
MW440.57 g/mol
LogP4.64
Rot. Bonds6

About [(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 98419725) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is [(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID98419725
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name[(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCCc1ccc(-c2csc(NC(=O)[C@@H](C)OC(=O)C3C[C@@H]4CCC[C@@H](C3)C4=O)n2)cc1
InChIInChI=1S/C24H28N2O4S/c1-3-15-7-9-16(10-8-15)20-13-31-24(25-20)26-22(28)14(2)30-23(29)19-11-17-5-4-6-18(12-19)21(17)27/h7-10,13-14,17-19H,3-6,11-12H2,1-2H3,(H,25,26,28)/t14-,17+,18+/m1/s1
InChIKeyWLLDHXBPVIWSMT-JLSDUUJJSA-N
XLogP4.64
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717492
[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate
CID 7751503
[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-oxopentanoate
CID 8613361
[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 8015338
[(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 8015337
[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7702263
[1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 42900839
[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7759920
[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate
CID 8535258
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187004
2,2-dichloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 4072325
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98419641

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 98419725) is [(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is CCc1ccc(-c2csc(NC(=O)[C@@H](C)OC(=O)C3C[C@@H]4CCC[C@@H](C3)C4=O)n2)cc1.
What is the InChIKey of [(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is WLLDHXBPVIWSMT-JLSDUUJJSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-3-15-7-9-16(10-8-15)20-13-31-24(25-20)26-22(28)14(2)30-23(29)19-11-17-5-4-6-18(12-19)21(17)27/h7-10,13-14,17-19H,3-6,11-12H2,1-2H3,(H,25,26,28)/t14-,17+,18+/m1/s1.
What are the key properties of [(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 98419725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).