N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide

C21H17N3OS2 — CID 71962508

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1cccc2sc(N(Cc3ccccn3)C(=O)C=Cc3cccs3)nc12
InChIInChI=1S/C21H17N3OS2/c1-15-6-4-9-18-20(15)23-21(27-18)24(14-16-7-2-3-12-22-16)19(25)11-10-17-8-5-13-26-17/h2-13H,14H2,1H3
InChIKeyGQVJPLHLHLUFGP-UHFFFAOYSA-N
MW391.52 g/mol
LogP5.31
Rot. Bonds5

About N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide

N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 71962508) has the molecular formula C21H17N3OS2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID71962508
Molecular FormulaC21H17N3OS2
Molecular Weight391.52 g/mol
Exact Mass391.08
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1cccc2sc(N(Cc3ccccn3)C(=O)C=Cc3cccs3)nc12
InChIInChI=1S/C21H17N3OS2/c1-15-6-4-9-18-20(15)23-21(27-18)24(14-16-7-2-3-12-22-16)19(25)11-10-17-8-5-13-26-17/h2-13H,14H2,1H3
InChIKeyGQVJPLHLHLUFGP-UHFFFAOYSA-N
XLogP5.31
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.31
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

(E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 7511489
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 71962490
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
CID 41055349
(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 40699764
5-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18581987
4-(dimethylamino)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519136
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41055351
N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 44522243
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 71962486
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclopentanecarboxamide
CID 43986411
3,5-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519126
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40519152

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide (CID 71962508) is N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide is Cc1cccc2sc(N(Cc3ccccn3)C(=O)C=Cc3cccs3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is GQVJPLHLHLUFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS2/c1-15-6-4-9-18-20(15)23-21(27-18)24(14-16-7-2-3-12-22-16)19(25)11-10-17-8-5-13-26-17/h2-13H,14H2,1H3.
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 391.52 g/mol, XLogP of 5.31, 5 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)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 71962508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).