2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C22H32N6O5S — CID 51957189

IUPAC2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCCn3nc4n(c3=O)CCCC4)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H32N6O5S/c1-16-12-17(2)15-25(14-16)34(32,33)18-7-8-19(20(13-18)28(30)31)23-9-5-11-27-22(29)26-10-4-3-6-21(26)24-27/h7-8,13,16-17,23H,3-6,9-12,14-15H2,1-2H3/t16-,17+
InChIKeyFQTAOVAUIUSDGK-CALCHBBNSA-N
MW492.60 g/mol
LogP2.46
Rot. Bonds8

About 2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 51957189) has the molecular formula C22H32N6O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID51957189
Molecular FormulaC22H32N6O5S
Molecular Weight492.60 g/mol
Exact Mass492.22
IUPAC Name2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCCn3nc4n(c3=O)CCCC4)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H32N6O5S/c1-16-12-17(2)15-25(14-16)34(32,33)18-7-8-19(20(13-18)28(30)31)23-9-5-11-27-22(29)26-10-4-3-6-21(26)24-27/h7-8,13,16-17,23H,3-6,9-12,14-15H2,1-2H3/t16-,17+
InChIKeyFQTAOVAUIUSDGK-CALCHBBNSA-N
XLogP2.46
TPSA132.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine
CID 9280789
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658
4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline
CID 40939963
N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine
CID 95765715
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 24590572
(3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one
CID 30961571
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 9111891
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline
CID 31257261
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline
CID 31257263
4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol
CID 51965559
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 51957189) is 2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCCn3nc4n(c3=O)CCCC4)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is FQTAOVAUIUSDGK-CALCHBBNSA-N. The full InChI is InChI=1S/C22H32N6O5S/c1-16-12-17(2)15-25(14-16)34(32,33)18-7-8-19(20(13-18)28(30)31)23-9-5-11-27-22(29)26-10-4-3-6-21(26)24-27/h7-8,13,16-17,23H,3-6,9-12,14-15H2,1-2H3/t16-,17+.
What are the key properties of 2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 492.60 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 51957189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).