(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C21H27N3O4S — CID 19236843

IUPAC(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2nnc(C3CCCO3)s2)cc1OCC
InChIInChI=1S/C21H27N3O4S/c1-3-5-12-27-16-10-8-15(14-18(16)26-4-2)9-11-19(25)22-21-24-23-20(29-21)17-7-6-13-28-17/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,22,24,25)/b11-9+
InChIKeyVEMMOTZCKLEGDF-PKNBQFBNSA-N
MW417.53 g/mol
LogP4.62
Rot. Bonds10

About (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 19236843) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID19236843
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2nnc(C3CCCO3)s2)cc1OCC
InChIInChI=1S/C21H27N3O4S/c1-3-5-12-27-16-10-8-15(14-18(16)26-4-2)9-11-19(25)22-21-24-23-20(29-21)17-7-6-13-28-17/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,22,24,25)/b11-9+
InChIKeyVEMMOTZCKLEGDF-PKNBQFBNSA-N
XLogP4.62
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1194426
(E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19182067
(E)-3-(4-chlorophenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19182062
3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1178462
3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767527
N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 19183928
(E)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]but-2-enamide
CID 110459746
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534909
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4033609
(E)-N-(3-acetylphenyl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enamide
CID 2071597
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 2071747
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2071631

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 19236843) is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is CCCCOc1ccc(/C=C/C(=O)Nc2nnc(C3CCCO3)s2)cc1OCC.
What is the InChIKey of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is VEMMOTZCKLEGDF-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-5-12-27-16-10-8-15(14-18(16)26-4-2)9-11-19(25)22-21-24-23-20(29-21)17-7-6-13-28-17/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,22,24,25)/b11-9+.
What are the key properties of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 417.53 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 19236843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).