3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

C21H19N3O2S — CID 72689195

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCc1ccc(Cc2nnc(NC(=O)C=Cc3ccc4c(c3)CCO4)s2)cc1
InChIInChI=1S/C21H19N3O2S/c1-14-2-4-16(5-3-14)13-20-23-24-21(27-20)22-19(25)9-7-15-6-8-18-17(12-15)10-11-26-18/h2-9,12H,10-11,13H2,1H3,(H,22,24,25)
InChIKeyBMBFXTOARMHFKZ-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.02
Rot. Bonds5

About 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 72689195) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID72689195
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCc1ccc(Cc2nnc(NC(=O)C=Cc3ccc4c(c3)CCO4)s2)cc1
InChIInChI=1S/C21H19N3O2S/c1-14-2-4-16(5-3-14)13-20-23-24-21(27-20)22-19(25)9-7-15-6-8-18-17(12-15)10-11-26-18/h2-9,12H,10-11,13H2,1H3,(H,22,24,25)
InChIKeyBMBFXTOARMHFKZ-UHFFFAOYSA-N
XLogP4.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.02
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

3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1320891
3-(3,4-dimethoxyphenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 4534960
3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 895601
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enamide
CID 43402766
(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-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 34166778
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17491868
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471751
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
(E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 35830940
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide
CID 115609965
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 24584279

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 72689195) is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is Cc1ccc(Cc2nnc(NC(=O)C=Cc3ccc4c(c3)CCO4)s2)cc1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is BMBFXTOARMHFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-14-2-4-16(5-3-14)13-20-23-24-21(27-20)22-19(25)9-7-15-6-8-18-17(12-15)10-11-26-18/h2-9,12H,10-11,13H2,1H3,(H,22,24,25).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 377.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 72689195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).