N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide

C16H14ClN3OS — CID 86858161

IUPACN-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide
SMILESCC(CNC(=O)c1ccc(Cl)nc1)c1nc2ccccc2s1
InChIInChI=1S/C16H14ClN3OS/c1-10(16-20-12-4-2-3-5-13(12)22-16)8-19-15(21)11-6-7-14(17)18-9-11/h2-7,9-10H,8H2,1H3,(H,19,21)
InChIKeyNMSDMWBQIBEQHF-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.88
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide

N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide (PubChem CID 86858161) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide
PubChem CID86858161
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide
SMILESCC(CNC(=O)c1ccc(Cl)nc1)c1nc2ccccc2s1
InChIInChI=1S/C16H14ClN3OS/c1-10(16-20-12-4-2-3-5-13(12)22-16)8-19-15(21)11-6-7-14(17)18-9-11/h2-7,9-10H,8H2,1H3,(H,19,21)
InChIKeyNMSDMWBQIBEQHF-UHFFFAOYSA-N
XLogP3.88
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide
CID 9406160
N-[2-(1,3-benzothiazol-2-yl)propyl]-4-(imidazol-1-ylmethyl)benzamide
CID 86860575
N-[2-(1,3-benzothiazol-2-yl)propyl]-3-methyl-4-nitrobenzamide
CID 86858155
N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 97235757
N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide
CID 86858118
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 86860597
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide
CID 86858216
N-[2-(1,3-benzothiazol-2-yl)propyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 86860599
N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(tetrazol-1-yl)benzamide
CID 51127257
(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 97456571
N-(1,3-benzothiazol-2-yl)-6-chloro-N-ethylpyridine-3-carboxamide
CID 16559857
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)acetamide
CID 86858145

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide (CID 86858161) is N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide is CC(CNC(=O)c1ccc(Cl)nc1)c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide?
The InChIKey is NMSDMWBQIBEQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-10(16-20-12-4-2-3-5-13(12)22-16)8-19-15(21)11-6-7-14(17)18-9-11/h2-7,9-10H,8H2,1H3,(H,19,21).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide?
N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide has a molecular weight of 331.83 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide is sourced from PubChem (CID 86858161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).