[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone

C16H23N3O3S — CID 112765444

IUPAC[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
SMILESCSc1ccc(C(=O)N2CCN(CC(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O3S/c1-12(2)11-17-6-8-18(9-7-17)16(20)13-4-5-15(23-3)14(10-13)19(21)22/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyGVKNQJRGZFAYDU-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.73
Rot. Bonds5

About [4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone

[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone (PubChem CID 112765444) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is [4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
PubChem CID112765444
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
SMILESCSc1ccc(C(=O)N2CCN(CC(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O3S/c1-12(2)11-17-6-8-18(9-7-17)16(20)13-4-5-15(23-3)14(10-13)19(21)22/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyGVKNQJRGZFAYDU-UHFFFAOYSA-N
XLogP2.73
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
CID 4808933
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568237
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119647028
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 2671108
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119633409
[4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568356
4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 17352788
(4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 4808762
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The IUPAC name of [4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone (CID 112765444) is [4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone is CSc1ccc(C(=O)N2CCN(CC(C)C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The InChIKey is GVKNQJRGZFAYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-12(2)11-17-6-8-18(9-7-17)16(20)13-4-5-15(23-3)14(10-13)19(21)22/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of [4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone has a molecular weight of 337.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone is sourced from PubChem (CID 112765444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).