N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C27H25F3N8O3S — CID 118212115

IUPACN-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCCC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChIInChI=1S/C27H25F3N8O3S/c28-27(29,30)41-20-8-3-5-17(13-20)14-23(39)32-21-9-10-22(35-34-21)38-12-4-6-18(16-38)25-36-37-26(42-25)33-24(40)15-19-7-1-2-11-31-19/h1-3,5,7-11,13,18H,4,6,12,14-16H2,(H,32,34,39)(H,33,37,40)
InChIKeyBUOKPUIUIDQFFG-UHFFFAOYSA-N
MW598.61 g/mol
LogP4.37
Rot. Bonds9

About N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 118212115) has the molecular formula C27H25F3N8O3S and a molecular weight of 598.61 g/mol. Its IUPAC name is N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID118212115
Molecular FormulaC27H25F3N8O3S
Molecular Weight598.61 g/mol
Exact Mass598.17
IUPAC NameN-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCCC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChIInChI=1S/C27H25F3N8O3S/c28-27(29,30)41-20-8-3-5-17(13-20)14-23(39)32-21-9-10-22(35-34-21)38-12-4-6-18(16-38)25-36-37-26(42-25)33-24(40)15-19-7-1-2-11-31-19/h1-3,5,7-11,13,18H,4,6,12,14-16H2,(H,32,34,39)(H,33,37,40)
InChIKeyBUOKPUIUIDQFFG-UHFFFAOYSA-N
XLogP4.37
TPSA135.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 118212115) is N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCCC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1.
What is the InChIKey of N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is BUOKPUIUIDQFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O3S/c28-27(29,30)41-20-8-3-5-17(13-20)14-23(39)32-21-9-10-22(35-34-21)38-12-4-6-18(16-38)25-36-37-26(42-25)33-24(40)15-19-7-1-2-11-31-19/h1-3,5,7-11,13,18H,4,6,12,14-16H2,(H,32,34,39)(H,33,37,40).
What are the key properties of N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 598.61 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 118212115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).