N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide

C22H17FN4O3S — CID 3221995

IUPACN-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide
SMILESO=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1F
InChIInChI=1S/C22H17FN4O3S/c23-16-9-4-5-10-18(16)27(22(29)17-14-31-26-25-17)20(19-11-6-12-30-19)21(28)24-13-15-7-2-1-3-8-15/h1-12,14,20H,13H2,(H,24,28)
InChIKeyIBOHGMZACRSQLS-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.97
Rot. Bonds7

About N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide

N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide (PubChem CID 3221995) has the molecular formula C22H17FN4O3S and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide
PubChem CID3221995
Molecular FormulaC22H17FN4O3S
Molecular Weight436.47 g/mol
Exact Mass436.10
IUPAC NameN-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide
SMILESO=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1F
InChIInChI=1S/C22H17FN4O3S/c23-16-9-4-5-10-18(16)27(22(29)17-14-31-26-25-17)20(19-11-6-12-30-19)21(28)24-13-15-7-2-1-3-8-15/h1-12,14,20H,13H2,(H,24,28)
InChIKeyIBOHGMZACRSQLS-UHFFFAOYSA-N
XLogP3.97
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide (CID 3221995) is N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide is O=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1F.
What is the InChIKey of N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide?
The InChIKey is IBOHGMZACRSQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3S/c23-16-9-4-5-10-18(16)27(22(29)17-14-31-26-25-17)20(19-11-6-12-30-19)21(28)24-13-15-7-2-1-3-8-15/h1-12,14,20H,13H2,(H,24,28).
What are the key properties of N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide?
N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 3221995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).