(Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide

C21H18FN5O2 — CID 42936787

IUPAC(Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide
SMILESCc1nnnn1/C(=C\c1cccc(F)c1)C(=O)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C21H18FN5O2/c1-13(20-12-16-7-3-4-9-19(16)29-20)23-21(28)18(27-14(2)24-25-26-27)11-15-6-5-8-17(22)10-15/h3-13H,1-2H3,(H,23,28)/b18-11-
InChIKeyGQMGONCMHWFFFI-WQRHYEAKSA-N
MW391.41 g/mol
LogP3.74
Rot. Bonds5

About (Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide

(Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide (PubChem CID 42936787) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is (Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide
PubChem CID42936787
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name(Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide
SMILESCc1nnnn1/C(=C\c1cccc(F)c1)C(=O)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C21H18FN5O2/c1-13(20-12-16-7-3-4-9-19(16)29-20)23-21(28)18(27-14(2)24-25-26-27)11-15-6-5-8-17(22)10-15/h3-13H,1-2H3,(H,23,28)/b18-11-
InChIKeyGQMGONCMHWFFFI-WQRHYEAKSA-N
XLogP3.74
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide?
The IUPAC name of (Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide (CID 42936787) is (Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide is Cc1nnnn1/C(=C\c1cccc(F)c1)C(=O)NC(C)c1cc2ccccc2o1.
What is the InChIKey of (Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide?
The InChIKey is GQMGONCMHWFFFI-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-13(20-12-16-7-3-4-9-19(16)29-20)23-21(28)18(27-14(2)24-25-26-27)11-15-6-5-8-17(22)10-15/h3-13H,1-2H3,(H,23,28)/b18-11-.
What are the key properties of (Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide?
(Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide has a molecular weight of 391.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide is sourced from PubChem (CID 42936787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).