2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate

C31H36FN7O4S — CID 123235707

IUPAC2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate
SMILESCC(c1ccccc1)C(O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(CNC(=O)OCCF)c3)nn2)s1
InChIInChI=1S/C31H36FN7O4S/c1-21(24-10-3-2-4-11-24)29(41)35-30-39-38-28(44-30)13-6-5-12-25-14-15-26(37-36-25)34-27(40)19-22-8-7-9-23(18-22)20-33-31(42)43-17-16-32/h2-4,7-11,14-15,18,21,29,41H,5-6,12-13,16-17,19-20H2,1H3,(H,33,42)(H,35,39)(H,34,37,40)
InChIKeyWVMIDNNPWQODDF-UHFFFAOYSA-N
MW621.74 g/mol
LogP4.80
Rot. Bonds16

About 2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate

2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate (PubChem CID 123235707) has the molecular formula C31H36FN7O4S and a molecular weight of 621.74 g/mol. Its IUPAC name is 2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate
PubChem CID123235707
Molecular FormulaC31H36FN7O4S
Molecular Weight621.74 g/mol
Exact Mass621.25
IUPAC Name2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate
SMILESCC(c1ccccc1)C(O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(CNC(=O)OCCF)c3)nn2)s1
InChIInChI=1S/C31H36FN7O4S/c1-21(24-10-3-2-4-11-24)29(41)35-30-39-38-28(44-30)13-6-5-12-25-14-15-26(37-36-25)34-27(40)19-22-8-7-9-23(18-22)20-33-31(42)43-17-16-32/h2-4,7-11,14-15,18,21,29,41H,5-6,12-13,16-17,19-20H2,1H3,(H,33,42)(H,35,39)(H,34,37,40)
InChIKeyWVMIDNNPWQODDF-UHFFFAOYSA-N
XLogP4.80
TPSA151.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.74
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate?
The IUPAC name of 2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate (CID 123235707) is 2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate.
What is the SMILES notation for 2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate?
The canonical SMILES for 2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate is CC(c1ccccc1)C(O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(CNC(=O)OCCF)c3)nn2)s1.
What is the InChIKey of 2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate?
The InChIKey is WVMIDNNPWQODDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O4S/c1-21(24-10-3-2-4-11-24)29(41)35-30-39-38-28(44-30)13-6-5-12-25-14-15-26(37-36-25)34-27(40)19-22-8-7-9-23(18-22)20-33-31(42)43-17-16-32/h2-4,7-11,14-15,18,21,29,41H,5-6,12-13,16-17,19-20H2,1H3,(H,33,42)(H,35,39)(H,34,37,40).
What are the key properties of 2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate?
2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate has a molecular weight of 621.74 g/mol, XLogP of 4.80, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl N-[[3-[2-[[6-[4-[5-[(1-hydroxy-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 123235707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).