(E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide

C18H17N3OS — CID 86858241

IUPAC(E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(CNC(=O)/C=C/c1cccnc1)c1nc2ccccc2s1
InChIInChI=1S/C18H17N3OS/c1-13(18-21-15-6-2-3-7-16(15)23-18)11-20-17(22)9-8-14-5-4-10-19-12-14/h2-10,12-13H,11H2,1H3,(H,20,22)/b9-8+
InChIKeyAYHYLZBUZPPZNF-CMDGGOBGSA-N
MW323.42 g/mol
LogP3.62
Rot. Bonds5

About (E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 86858241) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is (E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID86858241
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name(E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(CNC(=O)/C=C/c1cccnc1)c1nc2ccccc2s1
InChIInChI=1S/C18H17N3OS/c1-13(18-21-15-6-2-3-7-16(15)23-18)11-20-17(22)9-8-14-5-4-10-19-12-14/h2-10,12-13H,11H2,1H3,(H,20,22)/b9-8+
InChIKeyAYHYLZBUZPPZNF-CMDGGOBGSA-N
XLogP3.62
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 97456571
(E)-N-[(2S)-2-phenoxypropyl]-3-pyridin-3-ylprop-2-enamide
CID 95378350
3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid
CID 77061172
methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate
CID 103879653
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide
CID 86858216
(E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 38041841
N-[2-(1,3-benzothiazol-2-yl)propyl]-6-chloropyridine-3-carboxamide
CID 86858161
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 97235757
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide
CID 131938494
3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide
CID 173201309

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide (CID 86858241) is (E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide is CC(CNC(=O)/C=C/c1cccnc1)c1nc2ccccc2s1.
What is the InChIKey of (E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is AYHYLZBUZPPZNF-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-13(18-21-15-6-2-3-7-16(15)23-18)11-20-17(22)9-8-14-5-4-10-19-12-14/h2-10,12-13H,11H2,1H3,(H,20,22)/b9-8+.
What are the key properties of (E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 323.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1,3-benzothiazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 86858241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).