(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C19H23N3O4S — CID 16559583

IUPAC(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCC(CC)c1nnc(NC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)s1
InChIInChI=1S/C19H23N3O4S/c1-4-13(5-2)18-21-22-19(27-18)20-16(23)7-6-12-10-14(24-3)17-15(11-12)25-8-9-26-17/h6-7,10-11,13H,4-5,8-9H2,1-3H3,(H,20,22,23)/b7-6+
InChIKeyJMVIDOSEOXPVAR-VOTSOKGWSA-N
MW389.48 g/mol
LogP3.87
Rot. Bonds7

About (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 16559583) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID16559583
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCC(CC)c1nnc(NC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)s1
InChIInChI=1S/C19H23N3O4S/c1-4-13(5-2)18-21-22-19(27-18)20-16(23)7-6-12-10-14(24-3)17-15(11-12)25-8-9-26-17/h6-7,10-11,13H,4-5,8-9H2,1-3H3,(H,20,22,23)/b7-6+
InChIKeyJMVIDOSEOXPVAR-VOTSOKGWSA-N
XLogP3.87
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.87
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

(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 8891258
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 8893657
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19197438
(E)-3-(3-methoxy-4-propoxyphenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19195333
2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid
CID 75402377
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 16559489
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 16559516
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 24621130
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 8891200
2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid
CID 91943985
(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55613509
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 16559583) is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCC(CC)c1nnc(NC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)s1.
What is the InChIKey of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is JMVIDOSEOXPVAR-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-4-13(5-2)18-21-22-19(27-18)20-16(23)7-6-12-10-14(24-3)17-15(11-12)25-8-9-26-17/h6-7,10-11,13H,4-5,8-9H2,1-3H3,(H,20,22,23)/b7-6+.
What are the key properties of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 389.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 16559583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).