1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

C19H23BrN4O2S — CID 20947371

IUPAC1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCC1CCCO1)C1CCN(c2ccc(-c3ccc(Br)s3)nn2)CC1
InChIInChI=1S/C19H23BrN4O2S/c20-17-5-4-16(27-17)15-3-6-18(23-22-15)24-9-7-13(8-10-24)19(25)21-12-14-2-1-11-26-14/h3-6,13-14H,1-2,7-12H2,(H,21,25)
InChIKeySJIOLQDJZYMODO-UHFFFAOYSA-N
MW451.39 g/mol
LogP3.48
Rot. Bonds5

About 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 20947371) has the molecular formula C19H23BrN4O2S and a molecular weight of 451.39 g/mol. Its IUPAC name is 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
PubChem CID20947371
Molecular FormulaC19H23BrN4O2S
Molecular Weight451.39 g/mol
Exact Mass450.07
IUPAC Name1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCC1CCCO1)C1CCN(c2ccc(-c3ccc(Br)s3)nn2)CC1
InChIInChI=1S/C19H23BrN4O2S/c20-17-5-4-16(27-17)15-3-6-18(23-22-15)24-9-7-13(8-10-24)19(25)21-12-14-2-1-11-26-14/h3-6,13-14H,1-2,7-12H2,(H,21,25)
InChIKeySJIOLQDJZYMODO-UHFFFAOYSA-N
XLogP3.48
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29131621
N-(oxolan-2-ylmethyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxamide
CID 83278502
N-(oxolan-2-ylmethyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892475
1-[1-(4-ethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 53070496
ethyl 1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 20947358
1-[6-(4-methylanilino)pyrimidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 95101963
3-(5-bromothiophen-2-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 95063975
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 46340074
ethyl (3R)-1-[1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]piperidine-4-carbonyl]piperidine-3-carboxylate
CID 92715750
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 53166965
(E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 51148126
1-(6-chloro-1,3-benzoxazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 154569216

Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (CID 20947371) is 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is O=C(NCC1CCCO1)C1CCN(c2ccc(-c3ccc(Br)s3)nn2)CC1.
What is the InChIKey of 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is SJIOLQDJZYMODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O2S/c20-17-5-4-16(27-17)15-3-6-18(23-22-15)24-9-7-13(8-10-24)19(25)21-12-14-2-1-11-26-14/h3-6,13-14H,1-2,7-12H2,(H,21,25).
What are the key properties of 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 451.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 20947371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).