N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C27H26F2N6O3S — CID 71577348

IUPACN-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1cccc(OC(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1
InChIInChI=1S/C27H26F2N6O3S/c28-26(29)38-21-11-6-9-19(15-21)17-23(36)30-22-14-13-20(32-33-22)10-4-5-12-25-34-35-27(39-25)31-24(37)16-18-7-2-1-3-8-18/h1-3,6-9,11,13-15,26H,4-5,10,12,16-17H2,(H,30,33,36)(H,31,35,37)
InChIKeyKRTRGYMEOYWRKI-UHFFFAOYSA-N
MW552.61 g/mol
LogP4.86
Rot. Bonds13

About N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 71577348) has the molecular formula C27H26F2N6O3S and a molecular weight of 552.61 g/mol. Its IUPAC name is N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
PubChem CID71577348
Molecular FormulaC27H26F2N6O3S
Molecular Weight552.61 g/mol
Exact Mass552.18
IUPAC NameN-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1cccc(OC(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1
InChIInChI=1S/C27H26F2N6O3S/c28-26(29)38-21-11-6-9-19(15-21)17-23(36)30-22-14-13-20(32-33-22)10-4-5-12-25-34-35-27(39-25)31-24(37)16-18-7-2-1-3-8-18/h1-3,6-9,11,13-15,26H,4-5,10,12,16-17H2,(H,30,33,36)(H,31,35,37)
InChIKeyKRTRGYMEOYWRKI-UHFFFAOYSA-N
XLogP4.86
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 71577348) is N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is O=C(Cc1cccc(OC(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1.
What is the InChIKey of N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The InChIKey is KRTRGYMEOYWRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O3S/c28-26(29)38-21-11-6-9-19(15-21)17-23(36)30-22-14-13-20(32-33-22)10-4-5-12-25-34-35-27(39-25)31-24(37)16-18-7-2-1-3-8-18/h1-3,6-9,11,13-15,26H,4-5,10,12,16-17H2,(H,30,33,36)(H,31,35,37).
What are the key properties of N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 552.61 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 71577348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).