N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

C22H26N2O4S — CID 60511192

IUPACN-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)C(CNC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O)c1ccccc1
InChIInChI=1S/C22H26N2O4S/c1-14(2)19(16-8-6-5-7-9-16)13-23-21(25)17-10-11-18-20(12-17)29(27,28)24(15(3)4)22(18)26/h5-12,14-15,19H,13H2,1-4H3,(H,23,25)
InChIKeyXDGLGDQUHGZLHV-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.41
Rot. Bonds6

About N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (PubChem CID 60511192) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
PubChem CID60511192
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)C(CNC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O)c1ccccc1
InChIInChI=1S/C22H26N2O4S/c1-14(2)19(16-8-6-5-7-9-16)13-23-21(25)17-10-11-18-20(12-17)29(27,28)24(15(3)4)22(18)26/h5-12,14-15,19H,13H2,1-4H3,(H,23,25)
InChIKeyXDGLGDQUHGZLHV-UHFFFAOYSA-N
XLogP3.41
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119385002
N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 120652306
1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55841683
N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide
CID 55822548
N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55852544
N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55854787
1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119513990
N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55876661
1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119393951
methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate
CID 55865340
N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119567891
1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119393950

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (CID 60511192) is N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is CC(C)C(CNC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O)c1ccccc1.
What is the InChIKey of N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The InChIKey is XDGLGDQUHGZLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-14(2)19(16-8-6-5-7-9-16)13-23-21(25)17-10-11-18-20(12-17)29(27,28)24(15(3)4)22(18)26/h5-12,14-15,19H,13H2,1-4H3,(H,23,25).
What are the key properties of N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 60511192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).