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

C24H29N9O3 — CID 90601170

IUPACN-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCCC(=O)Nc1ccc(C(=O)NCCNC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)cc1
InChIInChI=1S/C24H29N9O3/c1-2-22(34)29-19-7-5-17(6-8-19)23(35)26-11-12-27-24(36)18-4-3-13-32(14-18)20-9-10-21(31-30-20)33-16-25-15-28-33/h5-10,15-16,18H,2-4,11-14H2,1H3,(H,26,35)(H,27,36)(H,29,34)
InChIKeyTWRBMHMNFHQJIB-UHFFFAOYSA-N
MW491.56 g/mol
LogP1.17
Rot. Bonds9

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

N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 90601170) has the molecular formula C24H29N9O3 and a molecular weight of 491.56 g/mol. Its IUPAC name is N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID90601170
Molecular FormulaC24H29N9O3
Molecular Weight491.56 g/mol
Exact Mass491.24
IUPAC NameN-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCCC(=O)Nc1ccc(C(=O)NCCNC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)cc1
InChIInChI=1S/C24H29N9O3/c1-2-22(34)29-19-7-5-17(6-8-19)23(35)26-11-12-27-24(36)18-4-3-13-32(14-18)20-9-10-21(31-30-20)33-16-25-15-28-33/h5-10,15-16,18H,2-4,11-14H2,1H3,(H,26,35)(H,27,36)(H,29,34)
InChIKeyTWRBMHMNFHQJIB-UHFFFAOYSA-N
XLogP1.17
TPSA147.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 51.17
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-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601169
N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071421
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
(3S)-N-morpholin-4-yl-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 97428813
(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093169
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
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (CID 90601170) is N-[2-[[4-(propanoylamino)benzoyl]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-(propanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is CCC(=O)Nc1ccc(C(=O)NCCNC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)cc1.
What is the InChIKey of N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is TWRBMHMNFHQJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O3/c1-2-22(34)29-19-7-5-17(6-8-19)23(35)26-11-12-27-24(36)18-4-3-13-32(14-18)20-9-10-21(31-30-20)33-16-25-15-28-33/h5-10,15-16,18H,2-4,11-14H2,1H3,(H,26,35)(H,27,36)(H,29,34).
What are the key properties of N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 491.56 g/mol, XLogP of 1.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(propanoylamino)benzoyl]amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90601170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).