(Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide

C23H25N5O4S — CID 156593208

IUPAC(Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)Nc2cc(-c3cccs3)nn2C2NC(=O)CC(C)N2)cc1OC
InChIInChI=1S/C23H25N5O4S/c1-14-11-22(30)26-23(24-14)28-20(13-16(27-28)19-5-4-10-33-19)25-21(29)9-7-15-6-8-17(31-2)18(12-15)32-3/h4-10,12-14,23-24H,11H2,1-3H3,(H,25,29)(H,26,30)/b9-7-
InChIKeyIYSXGJLKKHECTG-CLFYSBASSA-N
MW467.55 g/mol
LogP3.23
Rot. Bonds7

About (Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide

(Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide (PubChem CID 156593208) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is (Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide
PubChem CID156593208
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name(Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)Nc2cc(-c3cccs3)nn2C2NC(=O)CC(C)N2)cc1OC
InChIInChI=1S/C23H25N5O4S/c1-14-11-22(30)26-23(24-14)28-20(13-16(27-28)19-5-4-10-33-19)25-21(29)9-7-15-6-8-17(31-2)18(12-15)32-3/h4-10,12-14,23-24H,11H2,1-3H3,(H,25,29)(H,26,30)/b9-7-
InChIKeyIYSXGJLKKHECTG-CLFYSBASSA-N
XLogP3.23
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenyl)-N-[1-(4-oxo-6-phenyl-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
CID 74783622
(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 59736742
N-[1-(4-oxo-6-phenyl-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-1-benzofuran-2-carboxamide
CID 74783631
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-thiophen-2-yl-1H-imidazol-5-yl)ethyl]prop-2-enamide
CID 108753135
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 29176160
1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 74924563
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31520599
2-chloro-N-[3-cyclopropyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]benzamide
CID 74801520
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4033609
(E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 45494342
(E)-3-(3,4-dimethoxyphenyl)-N-[(5-thiophen-2-ylfuran-2-yl)methyl]prop-2-enamide
CID 119101802

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide?
The IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide (CID 156593208) is (Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide is COc1ccc(/C=C\C(=O)Nc2cc(-c3cccs3)nn2C2NC(=O)CC(C)N2)cc1OC.
What is the InChIKey of (Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide?
The InChIKey is IYSXGJLKKHECTG-CLFYSBASSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-14-11-22(30)26-23(24-14)28-20(13-16(27-28)19-5-4-10-33-19)25-21(29)9-7-15-6-8-17(31-2)18(12-15)32-3/h4-10,12-14,23-24H,11H2,1-3H3,(H,25,29)(H,26,30)/b9-7-.
What are the key properties of (Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide?
(Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide has a molecular weight of 467.55 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methyl-6-oxo-1,3-diazinan-2-yl)-3-thiophen-2-ylpyrazol-5-yl]prop-2-enamide is sourced from PubChem (CID 156593208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).