N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide

C21H22N2O4S — CID 60524885

IUPACN-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O
InChIInChI=1S/C21H22N2O4S/c1-14(2)22(13-15-6-4-3-5-7-15)20(24)16-8-11-18-19(12-16)28(26,27)23(21(18)25)17-9-10-17/h3-8,11-12,14,17H,9-10,13H2,1-2H3
InChIKeyFZDLSUQJQINXSQ-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.04
Rot. Bonds5

About N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide

N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide (PubChem CID 60524885) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide
PubChem CID60524885
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O
InChIInChI=1S/C21H22N2O4S/c1-14(2)22(13-15-6-4-3-5-7-15)20(24)16-8-11-18-19(12-16)28(26,27)23(21(18)25)17-9-10-17/h3-8,11-12,14,17H,9-10,13H2,1-2H3
InChIKeyFZDLSUQJQINXSQ-UHFFFAOYSA-N
XLogP3.04
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide with MolForge

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Related Compounds

2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55822289
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
N-benzyl-3-bromo-4-methyl-N-propan-2-ylbenzamide
CID 81457215
N-benzyl-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-propan-2-ylbenzamide
CID 26824275
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 55865780
2-cyclopropyl-1,1,3-trioxo-N-[4-(propan-2-ylsulfamoyl)phenyl]-1,2-benzothiazole-6-carboxamide
CID 55965494
N-benzyl-1-methylsulfonyl-N-propan-2-yl-2,3-dihydroindole-5-carboxamide
CID 51323616
N-benzyl-3,4-dimethoxy-N-propan-2-ylbenzamide
CID 807482
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
2-[[2-(2-methoxyethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl]-propan-2-ylamino]acetic acid
CID 120580812
(3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 125148210

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide (CID 60524885) is N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide is CC(C)N(Cc1ccccc1)C(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O.
What is the InChIKey of N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The InChIKey is FZDLSUQJQINXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-14(2)22(13-15-6-4-3-5-7-15)20(24)16-8-11-18-19(12-16)28(26,27)23(21(18)25)17-9-10-17/h3-8,11-12,14,17H,9-10,13H2,1-2H3.
What are the key properties of N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide?
N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 60524885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).