[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride

C16H21ClN6O4S — CID 120956263

IUPAC[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
SMILESCN1CCNCC1c1noc(C2CCCN2C(=O)c2ccc([N+](=O)[O-])s2)n1.Cl
InChIInChI=1S/C16H20N6O4S.ClH/c1-20-8-6-17-9-11(20)14-18-15(26-19-14)10-3-2-7-21(10)16(23)12-4-5-13(27-12)22(24)25;/h4-5,10-11,17H,2-3,6-9H2,1H3;1H
InChIKeyAPCQSORYUJOCKW-UHFFFAOYSA-N
MW428.90 g/mol
LogP2.01
Rot. Bonds4

About [2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride

[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride (PubChem CID 120956263) has the molecular formula C16H21ClN6O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is [2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
PubChem CID120956263
Molecular FormulaC16H21ClN6O4S
Molecular Weight428.90 g/mol
Exact Mass428.10
IUPAC Name[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
SMILESCN1CCNCC1c1noc(C2CCCN2C(=O)c2ccc([N+](=O)[O-])s2)n1.Cl
InChIInChI=1S/C16H20N6O4S.ClH/c1-20-8-6-17-9-11(20)14-18-15(26-19-14)10-3-2-7-21(10)16(23)12-4-5-13(27-12)22(24)25;/h4-5,10-11,17H,2-3,6-9H2,1H3;1H
InChIKeyAPCQSORYUJOCKW-UHFFFAOYSA-N
XLogP2.01
TPSA117.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

1-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 120960373
[2-(3-chlorophenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 120801979
[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 120957901
[2-(4-ethylphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 120740326
(4-fluorophenyl)-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 120960207
cyclobutyl-[4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazolidin-3-yl]methanone
CID 120959261
1-(5-nitrothiophene-2-carbonyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119445780
3-(1-methylpiperazin-2-yl)-5-(thiolan-2-yl)-1,2,4-oxadiazole
CID 120958493
[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 95249563
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 90564523
(2-chloro-5-nitrophenyl)-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564525
1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 120956441

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride (CID 120956263) is [2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride is CN1CCNCC1c1noc(C2CCCN2C(=O)c2ccc([N+](=O)[O-])s2)n1.Cl.
What is the InChIKey of [2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride?
The InChIKey is APCQSORYUJOCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4S.ClH/c1-20-8-6-17-9-11(20)14-18-15(26-19-14)10-3-2-7-21(10)16(23)12-4-5-13(27-12)22(24)25;/h4-5,10-11,17H,2-3,6-9H2,1H3;1H.
What are the key properties of [2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride?
[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride has a molecular weight of 428.90 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120956263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).