N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide

C16H16N4O3S — CID 135448884

IUPACN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide
SMILESO=C(NCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccncc1
InChIInChI=1S/C16H16N4O3S/c21-16(12-6-10-17-11-7-12)19-9-3-8-18-15-13-4-1-2-5-14(13)24(22,23)20-15/h1-2,4-7,10-11H,3,8-9H2,(H,18,20)(H,19,21)
InChIKeyGGGIVSJBBXGWJL-UHFFFAOYSA-N
MW344.40 g/mol
LogP0.94
Rot. Bonds5

About N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide

N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide (PubChem CID 135448884) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide
PubChem CID135448884
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide
SMILESO=C(NCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccncc1
InChIInChI=1S/C16H16N4O3S/c21-16(12-6-10-17-11-7-12)19-9-3-8-18-15-13-4-1-2-5-14(13)24(22,23)20-15/h1-2,4-7,10-11H,3,8-9H2,(H,18,20)(H,19,21)
InChIKeyGGGIVSJBBXGWJL-UHFFFAOYSA-N
XLogP0.94
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-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

4-pyridyl-N-[2-(4-sulfamoylphenyl)ethyl]carboxamide
CID 2108328
N-[3-(1-pyrrolidinylsulfonyl)phenyl]isonicotinamide
CID 2963518
N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-3-carboxamide
CID 2316496
N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]pyridine-4-carboxamide
CID 130431455
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]pyridine-4-carboxamide
CID 130431478
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]pyridine-3-carboxamide
CID 130431491
N-Pyridin-3-ylmethyl-3-(pyrrolidine-1-sulfonyl)-benzamide
CID 683251
4-methyl-3-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
CID 1249567
4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 2079604
N-pyridin-4-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2329257
4-[(4-methyl-1-piperidinyl)sulfonyl]-N-(3-pyridinylmethyl)benzamide
CID 2441890
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2-pyridin-2-ylethyl)benzamide
CID 2578261

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide (CID 135448884) is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide is O=C(NCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccncc1.
What is the InChIKey of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide?
The InChIKey is GGGIVSJBBXGWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c21-16(12-6-10-17-11-7-12)19-9-3-8-18-15-13-4-1-2-5-14(13)24(22,23)20-15/h1-2,4-7,10-11H,3,8-9H2,(H,18,20)(H,19,21).
What are the key properties of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide?
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide has a molecular weight of 344.40 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 135448884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).