N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide

C23H21N3OS2 — CID 40519143

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
SMILESCc1cccc2sc(N(Cc3ccccn3)C(=O)CCSc3ccccc3)nc12
InChIInChI=1S/C23H21N3OS2/c1-17-8-7-12-20-22(17)25-23(29-20)26(16-18-9-5-6-14-24-18)21(27)13-15-28-19-10-3-2-4-11-19/h2-12,14H,13,15-16H2,1H3
InChIKeyAJYKMDXGNVYAEV-UHFFFAOYSA-N
MW419.58 g/mol
LogP5.72
Rot. Bonds7

About N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide

N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 40519143) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
PubChem CID40519143
Molecular FormulaC23H21N3OS2
Molecular Weight419.58 g/mol
Exact Mass419.11
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
SMILESCc1cccc2sc(N(Cc3ccccn3)C(=O)CCSc3ccccc3)nc12
InChIInChI=1S/C23H21N3OS2/c1-17-8-7-12-20-22(17)25-23(29-20)26(16-18-9-5-6-14-24-18)21(27)13-15-28-19-10-3-2-4-11-19/h2-12,14H,13,15-16H2,1H3
InChIKeyAJYKMDXGNVYAEV-UHFFFAOYSA-N
XLogP5.72
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.58
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide
CID 41086010
3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41004720
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 40697512
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 7512310
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)butanamide
CID 41086344
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 41325600
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18576575
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 41004699
2-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41055322
4-(4-fluorophenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 16841758
2-(2,4-dimethylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41019373
3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41047319

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide (CID 40519143) is N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide is Cc1cccc2sc(N(Cc3ccccn3)C(=O)CCSc3ccccc3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is AJYKMDXGNVYAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c1-17-8-7-12-20-22(17)25-23(29-20)26(16-18-9-5-6-14-24-18)21(27)13-15-28-19-10-3-2-4-11-19/h2-12,14H,13,15-16H2,1H3.
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 419.58 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 40519143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).