N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide

C23H23N3O4S — CID 73383162

IUPACN-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2ccc3c(c2)OCO3)cc1CN1CCSCC1
InChIInChI=1S/C23H23N3O4S/c1-28-20-4-2-16(11-18(20)14-26-6-8-31-9-7-26)10-17(13-24)23(27)25-19-3-5-21-22(12-19)30-15-29-21/h2-5,10-12H,6-9,14-15H2,1H3,(H,25,27)
InChIKeyYOVYNDLCAIKNTE-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.52
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide

N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 73383162) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
PubChem CID73383162
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2ccc3c(c2)OCO3)cc1CN1CCSCC1
InChIInChI=1S/C23H23N3O4S/c1-28-20-4-2-16(11-18(20)14-26-6-8-31-9-7-26)10-17(13-24)23(27)25-19-3-5-21-22(12-19)30-15-29-21/h2-5,10-12H,6-9,14-15H2,1H3,(H,25,27)
InChIKeyYOVYNDLCAIKNTE-UHFFFAOYSA-N
XLogP3.52
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 21231395
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6214101
(E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 112979287
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 6213541
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 112979323
(E)-N-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 112979324
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 6069350
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
(E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 17379837
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
CID 28701335

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide (CID 73383162) is N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide is COc1ccc(C=C(C#N)C(=O)Nc2ccc3c(c2)OCO3)cc1CN1CCSCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is YOVYNDLCAIKNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-28-20-4-2-16(11-18(20)14-26-6-8-31-9-7-26)10-17(13-24)23(27)25-19-3-5-21-22(12-19)30-15-29-21/h2-5,10-12H,6-9,14-15H2,1H3,(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 437.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 73383162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).