2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide

C27H27N7O3S — CID 121256467

IUPAC2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(OC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)nn1
InChIInChI=1S/C27H27N7O3S/c35-23(17-19-7-3-1-4-8-19)28-22-11-12-25(31-30-22)37-21-13-15-34(16-14-21)27-33-32-26(38-27)29-24(36)18-20-9-5-2-6-10-20/h1-12,21H,13-18H2,(H,28,30,35)(H,29,32,36)
InChIKeyBPNJQSHXPRGZNF-UHFFFAOYSA-N
MW529.63 g/mol
LogP3.74
Rot. Bonds9

About 2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide

2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide (PubChem CID 121256467) has the molecular formula C27H27N7O3S and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide
PubChem CID121256467
Molecular FormulaC27H27N7O3S
Molecular Weight529.63 g/mol
Exact Mass529.19
IUPAC Name2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(OC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)nn1
InChIInChI=1S/C27H27N7O3S/c35-23(17-19-7-3-1-4-8-19)28-22-11-12-25(31-30-22)37-21-13-15-34(16-14-21)27-33-32-26(38-27)29-24(36)18-20-9-5-2-6-10-20/h1-12,21H,13-18H2,(H,28,30,35)(H,29,32,36)
InChIKeyBPNJQSHXPRGZNF-UHFFFAOYSA-N
XLogP3.74
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide?
The IUPAC name of 2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide (CID 121256467) is 2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide.
What is the SMILES notation for 2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide?
The canonical SMILES for 2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide is O=C(Cc1ccccc1)Nc1ccc(OC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)nn1.
What is the InChIKey of 2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide?
The InChIKey is BPNJQSHXPRGZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3S/c35-23(17-19-7-3-1-4-8-19)28-22-11-12-25(31-30-22)37-21-13-15-34(16-14-21)27-33-32-26(38-27)29-24(36)18-20-9-5-2-6-10-20/h1-12,21H,13-18H2,(H,28,30,35)(H,29,32,36).
What are the key properties of 2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide?
2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide has a molecular weight of 529.63 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[6-[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]oxypyridazin-3-yl]acetamide is sourced from PubChem (CID 121256467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).