2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C22H25N3O4S — CID 55822289

IUPAC2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCN(CCCNC(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O)c1ccccc1
InChIInChI=1S/C22H25N3O4S/c1-2-24(17-7-4-3-5-8-17)14-6-13-23-21(26)16-9-12-19-20(15-16)30(28,29)25(22(19)27)18-10-11-18/h3-5,7-9,12,15,18H,2,6,10-11,13-14H2,1H3,(H,23,26)
InChIKeyLBFYPPVACCFSIP-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.64
Rot. Bonds8

About 2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 55822289) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID55822289
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCN(CCCNC(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O)c1ccccc1
InChIInChI=1S/C22H25N3O4S/c1-2-24(17-7-4-3-5-8-17)14-6-13-23-21(26)16-9-12-19-20(15-16)30(28,29)25(22(19)27)18-10-11-18/h3-5,7-9,12,15,18H,2,6,10-11,13-14H2,1H3,(H,23,26)
InChIKeyLBFYPPVACCFSIP-UHFFFAOYSA-N
XLogP2.64
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55852443
N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60524885
2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55851724
2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60516404
3-(cyclopropanecarbonylamino)-N-[3-(N-ethylanilino)propyl]benzamide
CID 31591035
4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24550601
4-ethoxy-N-[3-(N-ethylanilino)propyl]-3-methoxybenzamide
CID 41278240
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide
CID 20875063
3-[[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide
CID 92666974
2-chloro-N-[3-(N-ethylanilino)propyl]pyridine-4-carboxamide
CID 37245133
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide
CID 24654932
3-(diethylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide
CID 27897925

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 55822289) is 2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is CCN(CCCNC(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O)c1ccccc1.
What is the InChIKey of 2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is LBFYPPVACCFSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-2-24(17-7-4-3-5-8-17)14-6-13-23-21(26)16-9-12-19-20(15-16)30(28,29)25(22(19)27)18-10-11-18/h3-5,7-9,12,15,18H,2,6,10-11,13-14H2,1H3,(H,23,26).
What are the key properties of 2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55822289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).