4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide

C23H21N3OS2 — CID 60571222

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide
SMILESCC(c1ccncc1)N(C)C(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H21N3OS2/c1-16(18-11-13-24-14-12-18)26(2)22(27)19-9-7-17(8-10-19)15-28-23-25-20-5-3-4-6-21(20)29-23/h3-14,16H,15H2,1-2H3
InChIKeyIMDIQKHHOYKJLS-UHFFFAOYSA-N
MW419.58 g/mol
LogP5.82
Rot. Bonds6

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide (PubChem CID 60571222) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide
PubChem CID60571222
Molecular FormulaC23H21N3OS2
Molecular Weight419.58 g/mol
Exact Mass419.11
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide
SMILESCC(c1ccncc1)N(C)C(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H21N3OS2/c1-16(18-11-13-24-14-12-18)26(2)22(27)19-9-7-17(8-10-19)15-28-23-25-20-5-3-4-6-21(20)29-23/h3-14,16H,15H2,1-2H3
InChIKeyIMDIQKHHOYKJLS-UHFFFAOYSA-N
XLogP5.82
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.58
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 112810624
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 29171321
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
CID 9399058
2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 59651448
azetidin-1-yl-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanone
CID 78799249
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 78798944
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 26209944
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 27759893
2-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55369316
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16513169
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16513187
N-[3-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-3-oxopropyl]benzamide
CID 24635740

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide (CID 60571222) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide is CC(c1ccncc1)N(C)C(=O)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide?
The InChIKey is IMDIQKHHOYKJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c1-16(18-11-13-24-14-12-18)26(2)22(27)19-9-7-17(8-10-19)15-28-23-25-20-5-3-4-6-21(20)29-23/h3-14,16H,15H2,1-2H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide has a molecular weight of 419.58 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 60571222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).