N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C24H22N2O4S — CID 3666061

IUPACN-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H22N2O4S/c27-23(18-26-24(28)21-13-7-8-14-22(21)31(26,29)30)25(17-20-11-5-2-6-12-20)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2
InChIKeyNTVFDTDGCXHXOW-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.10
Rot. Bonds7

About N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 3666061) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID3666061
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC NameN-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H22N2O4S/c27-23(18-26-24(28)21-13-7-8-14-22(21)31(26,29)30)25(17-20-11-5-2-6-12-20)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2
InChIKeyNTVFDTDGCXHXOW-UHFFFAOYSA-N
XLogP3.10
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7382240
N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
CID 132675610
N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 132672883
N-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 132722644
N-benzyl-N-(2-phenylethyl)-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626273
2-[benzyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132718927
N-[(2R)-4-phenylbutan-2-yl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2364920
N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856
2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 63902877
N-benzyl-2-methylsulfanyl-N-(2-phenylethyl)acetamide
CID 112791256
2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132620604
2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132630352

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 3666061) is N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2S1(=O)=O)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is NTVFDTDGCXHXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c27-23(18-26-24(28)21-13-7-8-14-22(21)31(26,29)30)25(17-20-11-5-2-6-12-20)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2.
What are the key properties of N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 434.52 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-phenylethyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 3666061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).