N-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide

C21H24N2O4S — CID 26824275

IUPACN-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1
InChIInChI=1S/C21H24N2O4S/c1-15(2)22(13-17-7-5-4-6-8-17)21(25)18-9-11-19(12-10-18)23-20(24)16(3)14-28(23,26)27/h4-12,15-16H,13-14H2,1-3H3/t16-/m1/s1
InChIKeyKLTLINJRWAMGBY-MRXNPFEDSA-N
MW400.50 g/mol
LogP3.05
Rot. Bonds5

About N-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide

N-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide (PubChem CID 26824275) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide
PubChem CID26824275
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameN-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1
InChIInChI=1S/C21H24N2O4S/c1-15(2)22(13-17-7-5-4-6-8-17)21(25)18-9-11-19(12-10-18)23-20(24)16(3)14-28(23,26)27/h4-12,15-16H,13-14H2,1-3H3/t16-/m1/s1
InChIKeyKLTLINJRWAMGBY-MRXNPFEDSA-N
XLogP3.05
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-ethyl-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26824199
N-methyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-phenylbenzamide
CID 20996678
3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-phenylethyl)benzamide
CID 42347308
N-butyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21006908
N-benzyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 30100120
N-benzyl-4-(4-methylpiperazine-1-carbonyl)-N-propan-2-ylbenzamide
CID 109046122
N-benzyl-4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 30099628
N-[2-(4-fluorophenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 42349725
4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 110301572
4-methyl-1,1-dioxo-2-(4-propan-2-ylphenyl)-1,2-thiazolidin-3-one
CID 82092283
4-N-benzyl-1-N-methyl-1-N-phenyl-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 109048603
4-methyl-1,1-dioxo-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2-thiazolidin-3-one
CID 20996614

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide?
The IUPAC name of N-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide (CID 26824275) is N-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for N-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for N-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide is CC(C)N(Cc1ccccc1)C(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1.
What is the InChIKey of N-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide?
The InChIKey is KLTLINJRWAMGBY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-15(2)22(13-17-7-5-4-6-8-17)21(25)18-9-11-19(12-10-18)23-20(24)16(3)14-28(23,26)27/h4-12,15-16H,13-14H2,1-3H3/t16-/m1/s1.
What are the key properties of N-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide?
N-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide has a molecular weight of 400.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 26824275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).