N,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine

C20H23FN4S2 — CID 8543528

IUPACN,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine
SMILESCCN(CC)CCSc1ccc(-c2sc(-c3ccc(F)cc3)nc2C)nn1
InChIInChI=1S/C20H23FN4S2/c1-4-25(5-2)12-13-26-18-11-10-17(23-24-18)19-14(3)22-20(27-19)15-6-8-16(21)9-7-15/h6-11H,4-5,12-13H2,1-3H3
InChIKeyPGBWOJSBYKJNFD-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.15
Rot. Bonds8

About N,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine

N,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine (PubChem CID 8543528) has the molecular formula C20H23FN4S2 and a molecular weight of 402.56 g/mol. Its IUPAC name is N,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine
PubChem CID8543528
Molecular FormulaC20H23FN4S2
Molecular Weight402.56 g/mol
Exact Mass402.13
IUPAC NameN,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine
SMILESCCN(CC)CCSc1ccc(-c2sc(-c3ccc(F)cc3)nc2C)nn1
InChIInChI=1S/C20H23FN4S2/c1-4-25(5-2)12-13-26-18-11-10-17(23-24-18)19-14(3)22-20(27-19)15-6-8-16(21)9-7-15/h6-11H,4-5,12-13H2,1-3H3
InChIKeyPGBWOJSBYKJNFD-UHFFFAOYSA-N
XLogP5.15
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine?
The IUPAC name of N,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine (CID 8543528) is N,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine.
What is the SMILES notation for N,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine?
The canonical SMILES for N,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine is CCN(CC)CCSc1ccc(-c2sc(-c3ccc(F)cc3)nc2C)nn1.
What is the InChIKey of N,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine?
The InChIKey is PGBWOJSBYKJNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4S2/c1-4-25(5-2)12-13-26-18-11-10-17(23-24-18)19-14(3)22-20(27-19)15-6-8-16(21)9-7-15/h6-11H,4-5,12-13H2,1-3H3.
What are the key properties of N,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine?
N,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine has a molecular weight of 402.56 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[6-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylethanamine is sourced from PubChem (CID 8543528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).