N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide

C20H17FN4O4S — CID 24792458

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
SMILESO=C(CN(C(=O)c1csnn1)c1ccc2c(c1)OCCO2)NCc1ccc(F)cc1
InChIInChI=1S/C20H17FN4O4S/c21-14-3-1-13(2-4-14)10-22-19(26)11-25(20(27)16-12-30-24-23-16)15-5-6-17-18(9-15)29-8-7-28-17/h1-6,9,12H,7-8,10-11H2,(H,22,26)
InChIKeyGDPKDCAHAYRNOH-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.41
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide (PubChem CID 24792458) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
PubChem CID24792458
Molecular FormulaC20H17FN4O4S
Molecular Weight428.45 g/mol
Exact Mass428.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
SMILESO=C(CN(C(=O)c1csnn1)c1ccc2c(c1)OCCO2)NCc1ccc(F)cc1
InChIInChI=1S/C20H17FN4O4S/c21-14-3-1-13(2-4-14)10-22-19(26)11-25(20(27)16-12-30-24-23-16)15-5-6-17-18(9-15)29-8-7-28-17/h1-6,9,12H,7-8,10-11H2,(H,22,26)
InChIKeyGDPKDCAHAYRNOH-UHFFFAOYSA-N
XLogP2.41
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide (CID 24792458) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide is O=C(CN(C(=O)c1csnn1)c1ccc2c(c1)OCCO2)NCc1ccc(F)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide?
The InChIKey is GDPKDCAHAYRNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4S/c21-14-3-1-13(2-4-14)10-22-19(26)11-25(20(27)16-12-30-24-23-16)15-5-6-17-18(9-15)29-8-7-28-17/h1-6,9,12H,7-8,10-11H2,(H,22,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide has a molecular weight of 428.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 24792458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).