N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide

C15H15N3OS — CID 90500517

IUPACN-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCCn1cccc1)c1ccc2ncsc2c1
InChIInChI=1S/C15H15N3OS/c19-15(16-6-3-9-18-7-1-2-8-18)12-4-5-13-14(10-12)20-11-17-13/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,16,19)
InChIKeyCBMYNWYPZBWDHN-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.92
Rot. Bonds5

About N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide

N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 90500517) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide
PubChem CID90500517
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC NameN-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCCn1cccc1)c1ccc2ncsc2c1
InChIInChI=1S/C15H15N3OS/c19-15(16-6-3-9-18-7-1-2-8-18)12-4-5-13-14(10-12)20-11-17-13/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,16,19)
InChIKeyCBMYNWYPZBWDHN-UHFFFAOYSA-N
XLogP2.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-pyrrol-1-ylpropyl)-1,3-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

N-(2-pyridin-3-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 31398756
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 17491209
N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 121120813
N-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carboxamide
CID 114618628
N-[[5-(furan-3-yl)furan-2-yl]methyl]-1,3-benzothiazole-6-carboxamide
CID 126852638
N-(3-pyrrol-1-ylpropyl)pyridine-3-carboxamide
CID 90500651
3-(dimethylamino)-N-(3-pyrrol-1-ylpropyl)benzamide
CID 90500669
N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane
CID 143657790
N-(2-ethyl-2-hydroxybutyl)-1,3-benzothiazole-6-carboxamide
CID 65112231
N-[2-(5-acetylthiophen-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 91817346
methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate
CID 90500522

Frequently Asked Questions

What is the IUPAC name of N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide (CID 90500517) is N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide is O=C(NCCCn1cccc1)c1ccc2ncsc2c1.
What is the InChIKey of N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is CBMYNWYPZBWDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c19-15(16-6-3-9-18-7-1-2-8-18)12-4-5-13-14(10-12)20-11-17-13/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,16,19).
What are the key properties of N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide?
N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 285.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrrol-1-ylpropyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 90500517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).