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

C16H21N7O3S — CID 71810945

IUPACN-(1,1-dioxothiolan-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)C1CCCN(c2ccc(-n3cncn3)nn2)C1
InChIInChI=1S/C16H21N7O3S/c24-16(19-13-5-7-27(25,26)9-13)12-2-1-6-22(8-12)14-3-4-15(21-20-14)23-11-17-10-18-23/h3-4,10-13H,1-2,5-9H2,(H,19,24)
InChIKeyBJHCMVVNTYWKCY-UHFFFAOYSA-N
MW391.46 g/mol
LogP-0.42
Rot. Bonds4

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

N-(1,1-dioxothiolan-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 71810945) has the molecular formula C16H21N7O3S and a molecular weight of 391.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID71810945
Molecular FormulaC16H21N7O3S
Molecular Weight391.46 g/mol
Exact Mass391.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)C1CCCN(c2ccc(-n3cncn3)nn2)C1
InChIInChI=1S/C16H21N7O3S/c24-16(19-13-5-7-27(25,26)9-13)12-2-1-6-22(8-12)14-3-4-15(21-20-14)23-11-17-10-18-23/h3-4,10-13H,1-2,5-9H2,(H,19,24)
InChIKeyBJHCMVVNTYWKCY-UHFFFAOYSA-N
XLogP-0.42
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

piperidin-1-yl-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90600945
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 37037897
(3S)-N-morpholin-4-yl-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 97428813
N-cyclopentyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600584
N-[2-(2-methylimidazol-1-yl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601129
N-naphthalen-1-yl-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601037
(3R)-N-cyclopropyl-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 52907655
N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601204
methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
CID 97428784
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-[2-[(4-acetamidobenzoyl)amino]ethyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601169
(4-cyclobutylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90601256

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (CID 71810945) is N-(1,1-dioxothiolan-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is O=C(NC1CCS(=O)(=O)C1)C1CCCN(c2ccc(-n3cncn3)nn2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is BJHCMVVNTYWKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3S/c24-16(19-13-5-7-27(25,26)9-13)12-2-1-6-22(8-12)14-3-4-15(21-20-14)23-11-17-10-18-23/h3-4,10-13H,1-2,5-9H2,(H,19,24).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 391.46 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 71810945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).