N-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide

C33H34N2O2S — CID 126034356

IUPACN-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide
SMILESO=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C33H34N2O2S/c36-30-21-38-32(35(30)20-22-4-2-1-3-5-22)27-8-6-26(7-9-27)31(37)34-29-12-10-28(11-13-29)33-17-23-14-24(18-33)16-25(15-23)19-33/h1-13,23-25,32H,14-21H2,(H,34,37)/t23?,24?,25?,32-,33?/m1/s1
InChIKeyIRCOVTYVTKGJTL-KBKUVIOVSA-N
MW522.71 g/mol
LogP7.18
Rot. Bonds6

About N-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide

N-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide (PubChem CID 126034356) has the molecular formula C33H34N2O2S and a molecular weight of 522.71 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide
PubChem CID126034356
Molecular FormulaC33H34N2O2S
Molecular Weight522.71 g/mol
Exact Mass522.23
IUPAC NameN-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide
SMILESO=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C33H34N2O2S/c36-30-21-38-32(35(30)20-22-4-2-1-3-5-22)27-8-6-26(7-9-27)31(37)34-29-12-10-28(11-13-29)33-17-23-14-24(18-33)16-25(15-23)19-33/h1-13,23-25,32H,14-21H2,(H,34,37)/t23?,24?,25?,32-,33?/m1/s1
InChIKeyIRCOVTYVTKGJTL-KBKUVIOVSA-N
XLogP7.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.71
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100500311
N-[(Z)-1-(4-benzamidophenyl)ethylideneamino]-4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide
CID 126191619
N-(1,3-benzodioxol-5-yl)-4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide
CID 1142825
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 99946733
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2-methylphenyl)benzamide
CID 1245454
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-cyclopropylbenzamide
CID 1254009
N-(4-iodophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 126118506
ethyl 5-[[4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoyl]amino]-2-chlorobenzoate
CID 43908576
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-cyclopentylbenzamide
CID 40560076
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100561810
methyl 4-[[4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzoate
CID 982903
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-(2-methylpropyl)benzamide
CID 3139076

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide (CID 126034356) is N-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide is O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide?
The InChIKey is IRCOVTYVTKGJTL-KBKUVIOVSA-N. The full InChI is InChI=1S/C33H34N2O2S/c36-30-21-38-32(35(30)20-22-4-2-1-3-5-22)27-8-6-26(7-9-27)31(37)34-29-12-10-28(11-13-29)33-17-23-14-24(18-33)16-25(15-23)19-33/h1-13,23-25,32H,14-21H2,(H,34,37)/t23?,24?,25?,32-,33?/m1/s1.
What are the key properties of N-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide?
N-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide has a molecular weight of 522.71 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide is sourced from PubChem (CID 126034356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).