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

C27H27FN6O3S — CID 74982749

IUPACN-[5-[4-[6-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESCOc1cc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)ccc1F
InChIInChI=1S/C27H27FN6O3S/c1-37-22-15-19(11-13-21(22)28)17-24(35)29-23-14-12-20(31-32-23)9-5-6-10-26-33-34-27(38-26)30-25(36)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)
InChIKeyXKEGWVSQPNIQMQ-UHFFFAOYSA-N
MW534.62 g/mol
LogP4.40
Rot. Bonds12

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

N-[5-[4-[6-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 74982749) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[5-[4-[6-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[4-[6-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
PubChem CID74982749
Molecular FormulaC27H27FN6O3S
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC NameN-[5-[4-[6-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESCOc1cc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)ccc1F
InChIInChI=1S/C27H27FN6O3S/c1-37-22-15-19(11-13-21(22)28)17-24(35)29-23-14-12-20(31-32-23)9-5-6-10-26-33-34-27(38-26)30-25(36)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)
InChIKeyXKEGWVSQPNIQMQ-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-[5-[4-[6-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[5-[4-[6-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 74982749) is N-[5-[4-[6-[[2-(4-fluoro-3-methoxyphenyl)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-(4-fluoro-3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-[4-[6-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is COc1cc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)ccc1F.
What is the InChIKey of N-[5-[4-[6-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The InChIKey is XKEGWVSQPNIQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-37-22-15-19(11-13-21(22)28)17-24(35)29-23-14-12-20(31-32-23)9-5-6-10-26-33-34-27(38-26)30-25(36)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-[5-[4-[6-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
N-[5-[4-[6-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-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-[5-[4-[6-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 74982749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).