N-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide

C21H19FN4O2S — CID 3222519

IUPACN-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide
SMILESC=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccccc1)c1ccccc1F
InChIInChI=1S/C21H19FN4O2S/c1-2-12-26(21(28)18-14-29-25-24-18)19(16-10-6-7-11-17(16)22)20(27)23-13-15-8-4-3-5-9-15/h2-11,14,19H,1,12-13H2,(H,23,27)
InChIKeyXMFZRCOVQIZYDV-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.36
Rot. Bonds8

About N-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide

N-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide (PubChem CID 3222519) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide
PubChem CID3222519
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC NameN-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide
SMILESC=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccccc1)c1ccccc1F
InChIInChI=1S/C21H19FN4O2S/c1-2-12-26(21(28)18-14-29-25-24-18)19(16-10-6-7-11-17(16)22)20(27)23-13-15-8-4-3-5-9-15/h2-11,14,19H,1,12-13H2,(H,23,27)
InChIKeyXMFZRCOVQIZYDV-UHFFFAOYSA-N
XLogP3.36
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide?
The IUPAC name of N-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide (CID 3222519) is N-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide is C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccccc1)c1ccccc1F.
What is the InChIKey of N-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide?
The InChIKey is XMFZRCOVQIZYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-2-12-26(21(28)18-14-29-25-24-18)19(16-10-6-7-11-17(16)22)20(27)23-13-15-8-4-3-5-9-15/h2-11,14,19H,1,12-13H2,(H,23,27).
What are the key properties of N-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide?
N-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide is sourced from PubChem (CID 3222519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).