4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide

C22H16ClN3O2S — CID 18587406

IUPAC4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
SMILESCC(=O)c1ccc(C(=O)N(Cc2ccncc2)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C22H16ClN3O2S/c1-14(27)16-2-4-17(5-3-16)21(28)26(13-15-8-10-24-11-9-15)22-25-19-7-6-18(23)12-20(19)29-22/h2-12H,13H2,1H3
InChIKeyLDRDOPLKIMNAFA-UHFFFAOYSA-N
MW421.91 g/mol
LogP5.39
Rot. Bonds5

About 4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide

4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 18587406) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is 4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
PubChem CID18587406
Molecular FormulaC22H16ClN3O2S
Molecular Weight421.91 g/mol
Exact Mass421.07
IUPAC Name4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
SMILESCC(=O)c1ccc(C(=O)N(Cc2ccncc2)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C22H16ClN3O2S/c1-14(27)16-2-4-17(5-3-16)21(28)26(13-15-8-10-24-11-9-15)22-25-19-7-6-18(23)12-20(19)29-22/h2-12H,13H2,1H3
InChIKeyLDRDOPLKIMNAFA-UHFFFAOYSA-N
XLogP5.39
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-acetylbenzoyl)-(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208068
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 41110353
methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
CID 40983140
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 18587392
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 162380230
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 18572499
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]quinoxaline-6-carboxamide
CID 43961902
N-benzyl-3-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110197
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-6-carboxamide
CID 43964958
N-benzyl-3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110274
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 164576885
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methoxybenzamide
CID 7511395

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide (CID 18587406) is 4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide is CC(=O)c1ccc(C(=O)N(Cc2ccncc2)c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of 4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is LDRDOPLKIMNAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c1-14(27)16-2-4-17(5-3-16)21(28)26(13-15-8-10-24-11-9-15)22-25-19-7-6-18(23)12-20(19)29-22/h2-12H,13H2,1H3.
What are the key properties of 4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide?
4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 421.91 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 18587406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).