3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine

C23H28N6O4S — CID 27869333

IUPAC3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1CCN(S(=O)(=O)c2ccc(N3CCC[C@@H](c4nnc5ccccn45)C3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H28N6O4S/c1-17-9-13-27(14-10-17)34(32,33)19-7-8-20(21(15-19)29(30)31)26-11-4-5-18(16-26)23-25-24-22-6-2-3-12-28(22)23/h2-3,6-8,12,15,17-18H,4-5,9-11,13-14,16H2,1H3/t18-/m1/s1
InChIKeyFJRCAIVGKVRSQB-GOSISDBHSA-N
MW484.58 g/mol
LogP3.44
Rot. Bonds5

About 3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine

3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 27869333) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID27869333
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1CCN(S(=O)(=O)c2ccc(N3CCC[C@@H](c4nnc5ccccn45)C3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H28N6O4S/c1-17-9-13-27(14-10-17)34(32,33)19-7-8-20(21(15-19)29(30)31)26-11-4-5-18(16-26)23-25-24-22-6-2-3-12-28(22)23/h2-3,6-8,12,15,17-18H,4-5,9-11,13-14,16H2,1H3/t18-/m1/s1
InChIKeyFJRCAIVGKVRSQB-GOSISDBHSA-N
XLogP3.44
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile
CID 18101762
[4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 38717695
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium
CID 9311501
3-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 71900155
3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 42649946
(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine
CID 129419099
1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane
CID 133363811
3-[(3S)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 124612466
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
N-[4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 42581450
3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 55456964
4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 97253804

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine (CID 27869333) is 3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine is CC1CCN(S(=O)(=O)c2ccc(N3CCC[C@@H](c4nnc5ccccn45)C3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is FJRCAIVGKVRSQB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-17-9-13-27(14-10-17)34(32,33)19-7-8-20(21(15-19)29(30)31)26-11-4-5-18(16-26)23-25-24-22-6-2-3-12-28(22)23/h2-3,6-8,12,15,17-18H,4-5,9-11,13-14,16H2,1H3/t18-/m1/s1.
What are the key properties of 3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 484.58 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 27869333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).