N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide

C16H14ClN3OS — CID 9406160

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C16H14ClN3OS/c1-10(15-19-12-5-3-4-6-13(12)22-15)20(2)16(21)11-7-8-14(17)18-9-11/h3-10H,1-2H3/t10-/m0/s1
InChIKeyLDPKREDNBOCWTH-JTQLQIEISA-N
MW331.83 g/mol
LogP4.18
Rot. Bonds3

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide (PubChem CID 9406160) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide
PubChem CID9406160
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C16H14ClN3OS/c1-10(15-19-12-5-3-4-6-13(12)22-15)20(2)16(21)11-7-8-14(17)18-9-11/h3-10H,1-2H3/t10-/m0/s1
InChIKeyLDPKREDNBOCWTH-JTQLQIEISA-N
XLogP4.18
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide
CID 9469563
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 39550058
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 39550059
N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide
CID 86858161
ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate
CID 9469564
N-(1,3-benzothiazol-2-yl)-6-chloro-N-ethylpyridine-3-carboxamide
CID 16559857
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-5-chloro-N-methyl-1-benzofuran-2-carboxamide
CID 9469557
6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methylpyridine-3-carboxamide
CID 56803309
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46452295
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 24503789

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide (CID 9406160) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(Cl)nc1.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide?
The InChIKey is LDPKREDNBOCWTH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-10(15-19-12-5-3-4-6-13(12)22-15)20(2)16(21)11-7-8-14(17)18-9-11/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide has a molecular weight of 331.83 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 9406160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).