N-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide

C21H16ClN3OS — CID 164874975

IUPACN-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(-c2nc3ccc(C(=O)NCc4cccc(Cl)c4)cc3s2)cn1
InChIInChI=1S/C21H16ClN3OS/c1-13-5-6-16(12-23-13)21-25-18-8-7-15(10-19(18)27-21)20(26)24-11-14-3-2-4-17(22)9-14/h2-10,12H,11H2,1H3,(H,24,26)
InChIKeyANCZCELUOKMWMF-UHFFFAOYSA-N
MW393.90 g/mol
LogP5.25
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide

N-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 164874975) has the molecular formula C21H16ClN3OS and a molecular weight of 393.90 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide
PubChem CID164874975
Molecular FormulaC21H16ClN3OS
Molecular Weight393.90 g/mol
Exact Mass393.07
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(-c2nc3ccc(C(=O)NCc4cccc(Cl)c4)cc3s2)cn1
InChIInChI=1S/C21H16ClN3OS/c1-13-5-6-16(12-23-13)21-25-18-8-7-15(10-19(18)27-21)20(26)24-11-14-3-2-4-17(22)9-14/h2-10,12H,11H2,1H3,(H,24,26)
InChIKeyANCZCELUOKMWMF-UHFFFAOYSA-N
XLogP5.25
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]quinoline-6-carboxamide
CID 23653724
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
CID 3439806
2-(3-acetylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117087910
N-[(3-chlorophenyl)methyl]-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 18279656
N-benzyl-2-methyl-1,3-benzothiazole-6-carboxamide
CID 3154693
N-[(3-chlorophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 2548252
N-[3-[(3-chlorobenzoyl)amino]propyl]-6-methylpyridine-3-carboxamide
CID 6498652
N-[(3-chlorophenyl)methyl]-3-hydroxy-4-methylbenzamide
CID 60699247
2-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-3-methylimidazole-4-carboxylic acid
CID 169411976
N-[(3-chlorophenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 122176207
N-[(3-chlorophenyl)methyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 51158730
N-[(3-chlorophenyl)methyl]-5-methylthiophene-3-carboxamide
CID 1246739

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide (CID 164874975) is N-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide is Cc1ccc(-c2nc3ccc(C(=O)NCc4cccc(Cl)c4)cc3s2)cn1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is ANCZCELUOKMWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3OS/c1-13-5-6-16(12-23-13)21-25-18-8-7-15(10-19(18)27-21)20(26)24-11-14-3-2-4-17(22)9-14/h2-10,12H,11H2,1H3,(H,24,26).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide?
N-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 393.90 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 164874975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).