N-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

C23H27N9O3 — CID 90601169

IUPACN-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)NCCNC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)cc1
InChIInChI=1S/C23H27N9O3/c1-16(33)28-19-6-4-17(5-7-19)22(34)25-10-11-26-23(35)18-3-2-12-31(13-18)20-8-9-21(30-29-20)32-15-24-14-27-32/h4-9,14-15,18H,2-3,10-13H2,1H3,(H,25,34)(H,26,35)(H,28,33)
InChIKeyKABFAKKECMAYBN-UHFFFAOYSA-N
MW477.53 g/mol
LogP0.78
Rot. Bonds8

About N-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

N-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 90601169) has the molecular formula C23H27N9O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID90601169
Molecular FormulaC23H27N9O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC NameN-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)NCCNC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)cc1
InChIInChI=1S/C23H27N9O3/c1-16(33)28-19-6-4-17(5-7-19)22(34)25-10-11-26-23(35)18-3-2-12-31(13-18)20-8-9-21(30-29-20)32-15-24-14-27-32/h4-9,14-15,18H,2-3,10-13H2,1H3,(H,25,34)(H,26,35)(H,28,33)
InChIKeyKABFAKKECMAYBN-UHFFFAOYSA-N
XLogP0.78
TPSA147.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601170
N-[2-(2-methylimidazol-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601129
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601275
N-(3-methyl-1,2-oxazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601098
N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601267
N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601068
N-naphthalen-1-yl-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601037
N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071421
piperidin-1-yl-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90600945
(3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 97428826
N-(1,3-thiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601007
N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600835

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (CID 90601169) is N-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is CC(=O)Nc1ccc(C(=O)NCCNC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)cc1.
What is the InChIKey of N-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is KABFAKKECMAYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O3/c1-16(33)28-19-6-4-17(5-7-19)22(34)25-10-11-26-23(35)18-3-2-12-31(13-18)20-8-9-21(30-29-20)32-15-24-14-27-32/h4-9,14-15,18H,2-3,10-13H2,1H3,(H,25,34)(H,26,35)(H,28,33).
What are the key properties of N-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
N-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 477.53 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90601169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).