N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide

C21H17N3O2S2 — CID 71962443

IUPACN-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc2sc(N(Cc3ccncc3)C(=O)C=Cc3cccs3)nc2c1
InChIInChI=1S/C21H17N3O2S2/c1-26-16-4-6-19-18(13-16)23-21(28-19)24(14-15-8-10-22-11-9-15)20(25)7-5-17-3-2-12-27-17/h2-13H,14H2,1H3
InChIKeyOVCYGWAENHCKOF-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.01
Rot. Bonds6

About N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide

N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 71962443) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID71962443
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC NameN-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc2sc(N(Cc3ccncc3)C(=O)C=Cc3cccs3)nc2c1
InChIInChI=1S/C21H17N3O2S2/c1-26-16-4-6-19-18(13-16)23-21(28-19)24(14-15-8-10-22-11-9-15)20(25)7-5-17-3-2-12-27-17/h2-13H,14H2,1H3
InChIKeyOVCYGWAENHCKOF-UHFFFAOYSA-N
XLogP5.01
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide chloride
CID 53352734
N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615785
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 18587392
(E)-N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 41110374
(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 18572567
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615801
(E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 41055638
3,5-dimethoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995717
(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 18580697
(E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 30713222
(Z)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572486
N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 41110024

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide (CID 71962443) is N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide is COc1ccc2sc(N(Cc3ccncc3)C(=O)C=Cc3cccs3)nc2c1.
What is the InChIKey of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is OVCYGWAENHCKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-26-16-4-6-19-18(13-16)23-21(28-19)24(14-15-8-10-22-11-9-15)20(25)7-5-17-3-2-12-27-17/h2-13H,14H2,1H3.
What are the key properties of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 407.52 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 71962443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).