(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide

C20H20N4O3S — CID 90570885

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide
SMILESCc1cc(C)n(-c2nc(CCNC(=O)/C=C/c3ccc4c(c3)OCO4)cs2)n1
InChIInChI=1S/C20H20N4O3S/c1-13-9-14(2)24(23-13)20-22-16(11-28-20)7-8-21-19(25)6-4-15-3-5-17-18(10-15)27-12-26-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,21,25)/b6-4+
InChIKeyWKDCPUWKFOTXFO-GQCTYLIASA-N
MW396.47 g/mol
LogP3.05
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide (PubChem CID 90570885) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide
PubChem CID90570885
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide
SMILESCc1cc(C)n(-c2nc(CCNC(=O)/C=C/c3ccc4c(c3)OCO4)cs2)n1
InChIInChI=1S/C20H20N4O3S/c1-13-9-14(2)24(23-13)20-22-16(11-28-20)7-8-21-19(25)6-4-15-3-5-17-18(10-15)27-12-26-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,21,25)/b6-4+
InChIKeyWKDCPUWKFOTXFO-GQCTYLIASA-N
XLogP3.05
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]acetamide
CID 90570810
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]-2-thiophen-2-ylacetamide
CID 71802085
4-(dimethylamino)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 90570959
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]prop-2-enamide
CID 122264692
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 122300443
N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]-2-fluorobenzamide
CID 71802075
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide (CID 90570885) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide is Cc1cc(C)n(-c2nc(CCNC(=O)/C=C/c3ccc4c(c3)OCO4)cs2)n1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide?
The InChIKey is WKDCPUWKFOTXFO-GQCTYLIASA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-9-14(2)24(23-13)20-22-16(11-28-20)7-8-21-19(25)6-4-15-3-5-17-18(10-15)27-12-26-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,21,25)/b6-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide has a molecular weight of 396.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 90570885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).