2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole

C19H24N4O5S2 — CID 29107164

IUPAC2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Sc1nnc(C2CCCCC2)o1
InChIInChI=1S/C19H24N4O5S2/c24-23(25)16-13-15(30(26,27)22-11-5-2-6-12-22)9-10-17(16)29-19-21-20-18(28-19)14-7-3-1-4-8-14/h9-10,13-14H,1-8,11-12H2
InChIKeyZTCCJTPBDOEOPI-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.35
Rot. Bonds6

About 2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole

2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole (PubChem CID 29107164) has the molecular formula C19H24N4O5S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole
PubChem CID29107164
Molecular FormulaC19H24N4O5S2
Molecular Weight452.56 g/mol
Exact Mass452.12
IUPAC Name2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Sc1nnc(C2CCCCC2)o1
InChIInChI=1S/C19H24N4O5S2/c24-23(25)16-13-15(30(26,27)22-11-5-2-6-12-22)9-10-17(16)29-19-21-20-18(28-19)14-7-3-1-4-8-14/h9-10,13-14H,1-8,11-12H2
InChIKeyZTCCJTPBDOEOPI-UHFFFAOYSA-N
XLogP4.35
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.35
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

4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644
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CID 24508543
1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 7963566
5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine
CID 24525953
2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide
CID 46673177
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406
2-cyclohexyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 30702320
4-(azepan-1-ylsulfonyl)-N-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)benzamide
CID 4574435
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
4-(2-nitro-4-piperidin-1-ylsulfonylanilino)cyclohexan-1-ol
CID 9282828
(2S)-2-ethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 9186727

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole (CID 29107164) is 2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Sc1nnc(C2CCCCC2)o1.
What is the InChIKey of 2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole?
The InChIKey is ZTCCJTPBDOEOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S2/c24-23(25)16-13-15(30(26,27)22-11-5-2-6-12-22)9-10-17(16)29-19-21-20-18(28-19)14-7-3-1-4-8-14/h9-10,13-14H,1-8,11-12H2.
What are the key properties of 2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole?
2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole has a molecular weight of 452.56 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 29107164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).