N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide

C23H19N3O2S — CID 71962500

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc2nc(N(Cc3ccccn3)C(=O)C=Cc3ccccc3)sc2c1
InChIInChI=1S/C23H19N3O2S/c1-28-19-11-12-20-21(15-19)29-23(25-20)26(16-18-9-5-6-14-24-18)22(27)13-10-17-7-3-2-4-8-17/h2-15H,16H2,1H3
InChIKeyJPOCJPPDCGSHDC-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.95
Rot. Bonds6

About N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 71962500) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID71962500
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc2nc(N(Cc3ccccn3)C(=O)C=Cc3ccccc3)sc2c1
InChIInChI=1S/C23H19N3O2S/c1-28-19-11-12-20-21(15-19)29-23(25-20)26(16-18-9-5-6-14-24-18)22(27)13-10-17-7-3-2-4-8-17/h2-15H,16H2,1H3
InChIKeyJPOCJPPDCGSHDC-UHFFFAOYSA-N
XLogP4.95
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 71962499
(E)-3-(3,4-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 43986614
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 18582079
(E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 41055638
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 18582113
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 18582183
(E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 41055892
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41055844
N-(6-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 18582102
5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41055816
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986691
4-(dimethylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 7595722

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 71962500) is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide is COc1ccc2nc(N(Cc3ccccn3)C(=O)C=Cc3ccccc3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is JPOCJPPDCGSHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-28-19-11-12-20-21(15-19)29-23(25-20)26(16-18-9-5-6-14-24-18)22(27)13-10-17-7-3-2-4-8-17/h2-15H,16H2,1H3.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 401.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 71962500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).