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

C22H20N2O3S — CID 39072180

IUPAC(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C22H20N2O3S/c1-14(2)16-6-3-15(4-7-16)5-10-21(25)24-22-23-18(12-28-22)17-8-9-19-20(11-17)27-13-26-19/h3-12,14H,13H2,1-2H3,(H,23,24,25)/b10-5+
InChIKeyPAEDVXZTRNLJHM-BJMVGYQFSA-N
MW392.48 g/mol
LogP5.31
Rot. Bonds5

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

(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 39072180) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID39072180
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C22H20N2O3S/c1-14(2)16-6-3-15(4-7-16)5-10-21(25)24-22-23-18(12-28-22)17-8-9-19-20(11-17)27-13-26-19/h3-12,14H,13H2,1-2H3,(H,23,24,25)/b10-5+
InChIKeyPAEDVXZTRNLJHM-BJMVGYQFSA-N
XLogP5.31
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7915478
(E)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6020814
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4657043
(E)-3-(4-chlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6075904
3-(4-fluorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4188807
(E)-3-(4-fluorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6031986
(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 16547036
(E)-N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6369891
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 3535396
3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4157485
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 39072180) is (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1.
What is the InChIKey of (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is PAEDVXZTRNLJHM-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-14(2)16-6-3-15(4-7-16)5-10-21(25)24-22-23-18(12-28-22)17-8-9-19-20(11-17)27-13-26-19/h3-12,14H,13H2,1-2H3,(H,23,24,25)/b10-5+.
What are the key properties of (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 392.48 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 39072180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).