[2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C28H27ClN2O4S — CID 98419712

IUPAC[2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1)C1C[C@H]2CCC[C@H](C1)C2=O
InChIInChI=1S/C28H27ClN2O4S/c29-23-11-9-19(10-12-23)24-17-36-28(30-24)31(15-18-5-2-1-3-6-18)25(32)16-35-27(34)22-13-20-7-4-8-21(14-22)26(20)33/h1-3,5-6,9-12,17,20-22H,4,7-8,13-16H2/t20-,21-/m1/s1
InChIKeyFSPACBIRUBDDFW-NHCUHLMSSA-N
MW523.05 g/mol
LogP5.94
Rot. Bonds7

About [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 98419712) has the molecular formula C28H27ClN2O4S and a molecular weight of 523.05 g/mol. Its IUPAC name is [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID98419712
Molecular FormulaC28H27ClN2O4S
Molecular Weight523.05 g/mol
Exact Mass522.14
IUPAC Name[2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1)C1C[C@H]2CCC[C@H](C1)C2=O
InChIInChI=1S/C28H27ClN2O4S/c29-23-11-9-19(10-12-23)24-17-36-28(30-24)31(15-18-5-2-1-3-6-18)25(32)16-35-27(34)22-13-20-7-4-8-21(14-22)26(20)33/h1-3,5-6,9-12,17,20-22H,4,7-8,13-16H2/t20-,21-/m1/s1
InChIKeyFSPACBIRUBDDFW-NHCUHLMSSA-N
XLogP5.94
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 98419712) is [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is O=C(OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1)C1C[C@H]2CCC[C@H](C1)C2=O.
What is the InChIKey of [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is FSPACBIRUBDDFW-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H27ClN2O4S/c29-23-11-9-19(10-12-23)24-17-36-28(30-24)31(15-18-5-2-1-3-6-18)25(32)16-35-27(34)22-13-20-7-4-8-21(14-22)26(20)33/h1-3,5-6,9-12,17,20-22H,4,7-8,13-16H2/t20-,21-/m1/s1.
What are the key properties of [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 523.05 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 98419712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).