N-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C19H23N6O5S+ — CID 159090891

IUPACN-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCc1ccc(OC2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)CC2)cc1-[n+]1cnco1
InChIInChI=1S/C19H23N6O5S/c1-14-3-4-16(11-17(14)25-12-20-13-29-25)30-15-5-8-23(9-6-15)19(26)24-10-7-18(21-24)22-31(2,27)28/h3-4,7,10-13,15H,5-6,8-9H2,1-2H3,(H,21,22)/q+1
InChIKeyXFPNVNVEWDSJMA-UHFFFAOYSA-N
MW447.50 g/mol
LogP1.34
Rot. Bonds5

About N-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 159090891) has the molecular formula C19H23N6O5S+ and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID159090891
Molecular FormulaC19H23N6O5S+
Molecular Weight447.50 g/mol
Exact Mass447.14
IUPAC NameN-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCc1ccc(OC2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)CC2)cc1-[n+]1cnco1
InChIInChI=1S/C19H23N6O5S/c1-14-3-4-16(11-17(14)25-12-20-13-29-25)30-15-5-8-23(9-6-15)19(26)24-10-7-18(21-24)22-31(2,27)28/h3-4,7,10-13,15H,5-6,8-9H2,1-2H3,(H,21,22)/q+1
InChIKeyXFPNVNVEWDSJMA-UHFFFAOYSA-N
XLogP1.34
TPSA123.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 148534211
2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid
CID 142482934
N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 158059799
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 56814293
tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-methylphenyl]piperidine-1-carboxylate
CID 158021812
N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483118
N-[4-(methanesulfonamido)phenyl]-2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoacetamide
CID 76852356
(5S)-5-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 129368292
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
1-[3-[[8-[3-(methanesulfonamido)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylic acid
CID 147678003
N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 139413195
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(thiadiazol-5-yl)methanone
CID 56817214

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 159090891) is N-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is Cc1ccc(OC2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)CC2)cc1-[n+]1cnco1.
What is the InChIKey of N-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is XFPNVNVEWDSJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N6O5S/c1-14-3-4-16(11-17(14)25-12-20-13-29-25)30-15-5-8-23(9-6-15)19(26)24-10-7-18(21-24)22-31(2,27)28/h3-4,7,10-13,15H,5-6,8-9H2,1-2H3,(H,21,22)/q+1.
What are the key properties of N-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 447.50 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 159090891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).