N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide

C20H20N4O3S2 — CID 43069920

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N4O3S2/c21-12-4-14-23-29(26,27)16-10-8-15(9-11-16)20(25)22-13-3-7-19-24-17-5-1-2-6-18(17)28-19/h1-2,5-6,8-11,23H,3-4,7,13-14H2,(H,22,25)
InChIKeyHHIQIXYZSFXXRZ-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.85
Rot. Bonds9

About N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide (PubChem CID 43069920) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide
PubChem CID43069920
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N4O3S2/c21-12-4-14-23-29(26,27)16-10-8-15(9-11-16)20(25)22-13-3-7-19-24-17-5-1-2-6-18(17)28-19/h1-2,5-6,8-11,23H,3-4,7,13-14H2,(H,22,25)
InChIKeyHHIQIXYZSFXXRZ-UHFFFAOYSA-N
XLogP2.85
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyanoethylsulfamoyl)-N-ethylbenzamide
CID 47112556
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide
CID 55492533
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(methanesulfonamido)benzamide
CID 43069950
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
CID 46823819
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 38901082
N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46823942
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 78809854
N-[2-(1,3-benzothiazol-2-yl)ethyl]naphthalene-2-sulfonamide
CID 9190734
N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide
CID 38901273
N-(1,3-benzothiazol-2-ylmethyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 24543349
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55520288
N-[3-(1,3-benzothiazol-2-yl)propyl]pyrazine-2-carboxamide
CID 46426584

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide (CID 43069920) is N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide is N#CCCNS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide?
The InChIKey is HHIQIXYZSFXXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c21-12-4-14-23-29(26,27)16-10-8-15(9-11-16)20(25)22-13-3-7-19-24-17-5-1-2-6-18(17)28-19/h1-2,5-6,8-11,23H,3-4,7,13-14H2,(H,22,25).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide has a molecular weight of 428.54 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2-cyanoethylsulfamoyl)benzamide is sourced from PubChem (CID 43069920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).