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

C27H27FN6O3S — CID 74982755

IUPACN-[6-[4-[5-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESCOc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1F
InChIInChI=1S/C27H27FN6O3S/c1-37-22-13-11-19(15-21(22)28)17-25(36)30-27-34-33-26(38-27)10-6-5-9-20-12-14-23(32-31-20)29-24(35)16-18-7-3-2-4-8-18/h2-4,7-8,11-15H,5-6,9-10,16-17H2,1H3,(H,29,32,35)(H,30,34,36)
InChIKeyPNSCEUUMQNGDBD-UHFFFAOYSA-N
MW534.62 g/mol
LogP4.40
Rot. Bonds12

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

N-[6-[4-[5-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 74982755) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-[4-[5-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
PubChem CID74982755
Molecular FormulaC27H27FN6O3S
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC NameN-[6-[4-[5-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESCOc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1F
InChIInChI=1S/C27H27FN6O3S/c1-37-22-13-11-19(15-21(22)28)17-25(36)30-27-34-33-26(38-27)10-6-5-9-20-12-14-23(32-31-20)29-24(35)16-18-7-3-2-4-8-18/h2-4,7-8,11-15H,5-6,9-10,16-17H2,1H3,(H,29,32,35)(H,30,34,36)
InChIKeyPNSCEUUMQNGDBD-UHFFFAOYSA-N
XLogP4.40
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.40
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-[6-[4-[5-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[6-[4-[5-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 74982755) is N-[6-[4-[5-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[6-[4-[5-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-[4-[5-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is COc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1F.
What is the InChIKey of N-[6-[4-[5-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The InChIKey is PNSCEUUMQNGDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-37-22-13-11-19(15-21(22)28)17-25(36)30-27-34-33-26(38-27)10-6-5-9-20-12-14-23(32-31-20)29-24(35)16-18-7-3-2-4-8-18/h2-4,7-8,11-15H,5-6,9-10,16-17H2,1H3,(H,29,32,35)(H,30,34,36).
What are the key properties of N-[6-[4-[5-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
N-[6-[4-[5-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 534.62 g/mol, XLogP of 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[5-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 74982755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).