(5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone

C14H19N3O3S — CID 63256853

IUPAC(5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCCCC1C1CCCN1
InChIInChI=1S/C14H19N3O3S/c18-14(12-6-7-13(21-12)17(19)20)16-9-2-1-5-11(16)10-4-3-8-15-10/h6-7,10-11,15H,1-5,8-9H2
InChIKeyXSTHKPVSTDREFE-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.40
Rot. Bonds3

About (5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone

(5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone (PubChem CID 63256853) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is (5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
PubChem CID63256853
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name(5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCCCC1C1CCCN1
InChIInChI=1S/C14H19N3O3S/c18-14(12-6-7-13(21-12)17(19)20)16-9-2-1-5-11(16)10-4-3-8-15-10/h6-7,10-11,15H,1-5,8-9H2
InChIKeyXSTHKPVSTDREFE-UHFFFAOYSA-N
XLogP2.40
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

(2,6-dihydroxyphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 107690258
(2-iodophenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256547
(2,6-dichlorophenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 62274244
(2-pyrrolidin-2-ylpiperidin-1-yl)-(1,2,5-thiadiazol-3-yl)methanone
CID 63256800
(4-methoxythiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 81118490
[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
cycloheptyl-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256843
(5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66202829
(4-methylthiadiazol-5-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256583
(2-methyl-1,3-thiazol-4-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 65198464
(2,3-difluorophenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256799
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 120656988

Frequently Asked Questions

What is the IUPAC name of (5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The IUPAC name of (5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone (CID 63256853) is (5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The canonical SMILES for (5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone is O=C(c1ccc([N+](=O)[O-])s1)N1CCCCC1C1CCCN1.
What is the InChIKey of (5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The InChIKey is XSTHKPVSTDREFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c18-14(12-6-7-13(21-12)17(19)20)16-9-2-1-5-11(16)10-4-3-8-15-10/h6-7,10-11,15H,1-5,8-9H2.
What are the key properties of (5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone?
(5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone has a molecular weight of 309.39 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 63256853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).