(4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone

C18H19N3O5S — CID 102011828

IUPAC(4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(CCc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C18H19N3O5S/c22-18(14-2-4-15(5-3-14)20(23)24)19-11-9-13(10-12-19)1-6-16-7-8-17(27-16)21(25)26/h2-5,7-8,13H,1,6,9-12H2
InChIKeyPJQFFQBXIPWFDO-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.05
Rot. Bonds6

About (4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone

(4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone (PubChem CID 102011828) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is (4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone
PubChem CID102011828
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name(4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(CCc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C18H19N3O5S/c22-18(14-2-4-15(5-3-14)20(23)24)19-11-9-13(10-12-19)1-6-16-7-8-17(27-16)21(25)26/h2-5,7-8,13H,1,6,9-12H2
InChIKeyPJQFFQBXIPWFDO-UHFFFAOYSA-N
XLogP4.05
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
CID 80678087
(3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 36608433
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 115774991
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
CID 121191873
N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-4-nitrobenzamide
CID 90521763
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
(4-tert-butylphenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46464889

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone (CID 102011828) is (4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(CCc2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of (4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone?
The InChIKey is PJQFFQBXIPWFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c22-18(14-2-4-15(5-3-14)20(23)24)19-11-9-13(10-12-19)1-6-16-7-8-17(27-16)21(25)26/h2-5,7-8,13H,1,6,9-12H2.
What are the key properties of (4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone?
(4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone has a molecular weight of 389.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 102011828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).