(5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone

C14H21N3O3S — CID 63240649

IUPAC(5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
SMILESCC(C)NCC1CCCN(C(=O)c2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H21N3O3S/c1-10(2)15-7-11-4-3-5-16(8-11)14(18)12-6-13(17(19)20)21-9-12/h6,9-11,15H,3-5,7-8H2,1-2H3
InChIKeyGPHYLAWWDHHIBX-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.51
Rot. Bonds5

About (5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone

(5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone (PubChem CID 63240649) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is (5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
PubChem CID63240649
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name(5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
SMILESCC(C)NCC1CCCN(C(=O)c2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H21N3O3S/c1-10(2)15-7-11-4-3-5-16(8-11)14(18)12-6-13(17(19)20)21-9-12/h6,9-11,15H,3-5,7-8H2,1-2H3
InChIKeyGPHYLAWWDHHIBX-UHFFFAOYSA-N
XLogP2.51
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.51
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

[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119541104
[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119595443
(3R)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 81118673
(3S)-1-(5-nitrothiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 78925309
(5-hydroxy-3-pyridinyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63852069
(3-chloro-4-iodophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 103805724
3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119183245
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrothiophen-3-yl)methanone
CID 81483358
(3-ethyl-4-hydroxypyrrolidin-1-yl)-(5-nitrothiophen-3-yl)methanone
CID 75392765
2,2-dimethyl-1-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]propan-1-one
CID 63241776
(2,4-dimethyl-1,3-oxazol-5-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 81478360
(2-chlorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63241686

Frequently Asked Questions

What is the IUPAC name of (5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone?
The IUPAC name of (5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone (CID 63240649) is (5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone is CC(C)NCC1CCCN(C(=O)c2csc([N+](=O)[O-])c2)C1.
What is the InChIKey of (5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone?
The InChIKey is GPHYLAWWDHHIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10(2)15-7-11-4-3-5-16(8-11)14(18)12-6-13(17(19)20)21-9-12/h6,9-11,15H,3-5,7-8H2,1-2H3.
What are the key properties of (5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone?
(5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone has a molecular weight of 311.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-3-yl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 63240649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).