4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide

C16H16F2N6O5S — CID 171819178

IUPAC4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
SMILESCOc1c(NCCOC(F)F)cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc1=O
InChIInChI=1S/C16H16F2N6O5S/c1-8-3-4-20-24(8)16-23-22-15(30-16)21-12(25)10-7-9(11(27-2)13(26)29-10)19-5-6-28-14(17)18/h3-4,7,14,19H,5-6H2,1-2H3,(H,21,22,25)
InChIKeyRJOAQDLOWLVWDP-UHFFFAOYSA-N
MW442.40 g/mol
LogP1.90
Rot. Bonds9

About 4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide

4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide (PubChem CID 171819178) has the molecular formula C16H16F2N6O5S and a molecular weight of 442.40 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide.

Molecular Properties

Compound Name4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
PubChem CID171819178
Molecular FormulaC16H16F2N6O5S
Molecular Weight442.40 g/mol
Exact Mass442.09
IUPAC Name4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
SMILESCOc1c(NCCOC(F)F)cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc1=O
InChIInChI=1S/C16H16F2N6O5S/c1-8-3-4-20-24(8)16-23-22-15(30-16)21-12(25)10-7-9(11(27-2)13(26)29-10)19-5-6-28-14(17)18/h3-4,7,14,19H,5-6H2,1-2H3,(H,21,22,25)
InChIKeyRJOAQDLOWLVWDP-UHFFFAOYSA-N
XLogP1.90
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?
The IUPAC name of 4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide (CID 171819178) is 4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide.
What is the SMILES notation for 4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?
The canonical SMILES for 4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide is COc1c(NCCOC(F)F)cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc1=O.
What is the InChIKey of 4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?
The InChIKey is RJOAQDLOWLVWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N6O5S/c1-8-3-4-20-24(8)16-23-22-15(30-16)21-12(25)10-7-9(11(27-2)13(26)29-10)19-5-6-28-14(17)18/h3-4,7,14,19H,5-6H2,1-2H3,(H,21,22,25).
What are the key properties of 4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?
4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide has a molecular weight of 442.40 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)ethylamino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).