N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide

C19H22N4O3S2 — CID 55635604

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
SMILESCNS(=O)(=O)c1ccc(CCC(=O)NCCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H22N4O3S2/c1-20-28(25,26)15-9-6-14(7-10-15)8-11-18(24)21-12-13-22-19-23-16-4-2-3-5-17(16)27-19/h2-7,9-10,20H,8,11-13H2,1H3,(H,21,24)(H,22,23)
InChIKeyIHQXKMFHWSNOLS-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.37
Rot. Bonds9

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide (PubChem CID 55635604) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
PubChem CID55635604
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
SMILESCNS(=O)(=O)c1ccc(CCC(=O)NCCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H22N4O3S2/c1-20-28(25,26)15-9-6-14(7-10-15)8-11-18(24)21-12-13-22-19-23-16-4-2-3-5-17(16)27-19/h2-7,9-10,20H,8,11-13H2,1H3,(H,21,24)(H,22,23)
InChIKeyIHQXKMFHWSNOLS-UHFFFAOYSA-N
XLogP2.37
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 51089603
N-(4-methyl-1,3-benzothiazol-2-yl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 51250959
N-(1,3-benzothiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 46828199
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide
CID 55853602
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide
CID 56546359
N-(2-amino-2-methylpropyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 119629648
N-(2,2-diphenylethyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 27770572
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 33426038

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide (CID 55635604) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide is CNS(=O)(=O)c1ccc(CCC(=O)NCCNc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide?
The InChIKey is IHQXKMFHWSNOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-20-28(25,26)15-9-6-14(7-10-15)8-11-18(24)21-12-13-22-19-23-16-4-2-3-5-17(16)27-19/h2-7,9-10,20H,8,11-13H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide has a molecular weight of 418.54 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 55635604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).