(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

C25H19N5OS — CID 38283647

IUPAC(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NCc1nc2ccccc2s1
InChIInChI=1S/C25H19N5OS/c31-23(27-16-24-28-21-10-4-5-11-22(21)32-24)13-12-19-17-30(20-8-2-1-3-9-20)29-25(19)18-7-6-14-26-15-18/h1-15,17H,16H2,(H,27,31)/b13-12+
InChIKeyABMYVBRRVCIVGE-OUKQBFOZSA-N
MW437.53 g/mol
LogP4.87
Rot. Bonds6

About (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 38283647) has the molecular formula C25H19N5OS and a molecular weight of 437.53 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
PubChem CID38283647
Molecular FormulaC25H19N5OS
Molecular Weight437.53 g/mol
Exact Mass437.13
IUPAC Name(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NCc1nc2ccccc2s1
InChIInChI=1S/C25H19N5OS/c31-23(27-16-24-28-21-10-4-5-11-22(21)32-24)13-12-19-17-30(20-8-2-1-3-9-20)29-25(19)18-7-6-14-26-15-18/h1-15,17H,16H2,(H,27,31)/b13-12+
InChIKeyABMYVBRRVCIVGE-OUKQBFOZSA-N
XLogP4.87
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 72687868
3-(1,3-benzothiazol-2-yl)-4-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)but-3-enoic acid
CID 3902355
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
(E)-N-(3-methoxypropyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 35742758
(E)-N-tert-butyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 78777734
(E)-N-(benzimidazol-1-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 34326933
(E)-N'-methyl-N'-phenyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enehydrazide
CID 9479636
(E)-N-(2,4-difluorophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9165077
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
2-fluoro-N'-[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 26799380
(E)-1-(3-hydroxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 9448234
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 5337368

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (CID 38283647) is (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NCc1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is ABMYVBRRVCIVGE-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H19N5OS/c31-23(27-16-24-28-21-10-4-5-11-22(21)32-24)13-12-19-17-30(20-8-2-1-3-9-20)29-25(19)18-7-6-14-26-15-18/h1-15,17H,16H2,(H,27,31)/b13-12+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 437.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 38283647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).