[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone

C21H27N5O6S — CID 27364436

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H27N5O6S/c1-15-20(16(2)32-22-15)33(30,31)25-12-10-24(11-13-25)21(27)17-6-7-18(19(14-17)26(28)29)23-8-4-3-5-9-23/h6-7,14H,3-5,8-13H2,1-2H3
InChIKeySYDUKPMHNPRGEU-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.34
Rot. Bonds5

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone (PubChem CID 27364436) has the molecular formula C21H27N5O6S and a molecular weight of 477.54 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
PubChem CID27364436
Molecular FormulaC21H27N5O6S
Molecular Weight477.54 g/mol
Exact Mass477.17
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H27N5O6S/c1-15-20(16(2)32-22-15)33(30,31)25-12-10-24(11-13-25)21(27)17-6-7-18(19(14-17)26(28)29)23-8-4-3-5-9-23/h6-7,14H,3-5,8-13H2,1-2H3
InChIKeySYDUKPMHNPRGEU-UHFFFAOYSA-N
XLogP2.34
TPSA130.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.34
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-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55451854
[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 25161986
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27828095
2,3-dihydro-1,4-benzodioxin-6-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150905
(3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride
CID 119694725
(4-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697352
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 18382318
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone (CID 27364436) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone is Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The InChIKey is SYDUKPMHNPRGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O6S/c1-15-20(16(2)32-22-15)33(30,31)25-12-10-24(11-13-25)21(27)17-6-7-18(19(14-17)26(28)29)23-8-4-3-5-9-23/h6-7,14H,3-5,8-13H2,1-2H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone has a molecular weight of 477.54 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 27364436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).