N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide

C24H23N3OS — CID 40519440

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
SMILESCc1ccc2sc(N(Cc3ccccn3)C(=O)CCc3ccccc3)nc2c1C
InChIInChI=1S/C24H23N3OS/c1-17-11-13-21-23(18(17)2)26-24(29-21)27(16-20-10-6-7-15-25-20)22(28)14-12-19-8-4-3-5-9-19/h3-11,13,15H,12,14,16H2,1-2H3
InChIKeyABDYTPPWMMGGGG-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.47
Rot. Bonds6

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 40519440) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
PubChem CID40519440
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
SMILESCc1ccc2sc(N(Cc3ccccn3)C(=O)CCc3ccccc3)nc2c1C
InChIInChI=1S/C24H23N3OS/c1-17-11-13-21-23(18(17)2)26-24(29-21)27(16-20-10-6-7-15-25-20)22(28)14-12-19-8-4-3-5-9-19/h3-11,13,15H,12,14,16H2,1-2H3
InChIKeyABDYTPPWMMGGGG-UHFFFAOYSA-N
XLogP5.47
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide (CID 40519440) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide is Cc1ccc2sc(N(Cc3ccccn3)C(=O)CCc3ccccc3)nc2c1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is ABDYTPPWMMGGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-17-11-13-21-23(18(17)2)26-24(29-21)27(16-20-10-6-7-15-25-20)22(28)14-12-19-8-4-3-5-9-19/h3-11,13,15H,12,14,16H2,1-2H3.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 401.54 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 40519440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).