(E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide

C18H22N2O3S — CID 164616556

IUPAC(E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide
SMILESCCN(CC)C(=O)/C=C/c1ccc(OCc2cscn2)c(OC)c1
InChIInChI=1S/C18H22N2O3S/c1-4-20(5-2)18(21)9-7-14-6-8-16(17(10-14)22-3)23-11-15-12-24-13-19-15/h6-10,12-13H,4-5,11H2,1-3H3/b9-7+
InChIKeyMPTKJHSFKWXYJR-VQHVLOKHSA-N
MW346.45 g/mol
LogP3.61
Rot. Bonds8

About (E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide

(E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 164616556) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is (E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide
PubChem CID164616556
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name(E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide
SMILESCCN(CC)C(=O)/C=C/c1ccc(OCc2cscn2)c(OC)c1
InChIInChI=1S/C18H22N2O3S/c1-4-20(5-2)18(21)9-7-14-6-8-16(17(10-14)22-3)23-11-15-12-24-13-19-15/h6-10,12-13H,4-5,11H2,1-3H3/b9-7+
InChIKeyMPTKJHSFKWXYJR-VQHVLOKHSA-N
XLogP3.61
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide (CID 164616556) is (E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide is CCN(CC)C(=O)/C=C/c1ccc(OCc2cscn2)c(OC)c1.
What is the InChIKey of (E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is MPTKJHSFKWXYJR-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-4-20(5-2)18(21)9-7-14-6-8-16(17(10-14)22-3)23-11-15-12-24-13-19-15/h6-10,12-13H,4-5,11H2,1-3H3/b9-7+.
What are the key properties of (E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide?
(E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 346.45 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethyl-3-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 164616556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).