(5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone

C11H13ClN2O3S — CID 84575602

IUPAC(5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc([N+](=O)[O-])c(Cl)s2)CC1
InChIInChI=1S/C11H13ClN2O3S/c1-7-2-4-13(5-3-7)11(15)9-6-8(14(16)17)10(12)18-9/h6-7H,2-5H2,1H3
InChIKeyIKGOADMAJNLUBG-UHFFFAOYSA-N
MW288.76 g/mol
LogP3.18
Rot. Bonds2

About (5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone

(5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 84575602) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is (5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID84575602
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name(5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc([N+](=O)[O-])c(Cl)s2)CC1
InChIInChI=1S/C11H13ClN2O3S/c1-7-2-4-13(5-3-7)11(15)9-6-8(14(16)17)10(12)18-9/h6-7H,2-5H2,1H3
InChIKeyIKGOADMAJNLUBG-UHFFFAOYSA-N
XLogP3.18
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
CID 80742308
(4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62160321
[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 46932807
(4-ethyl-5-methylthiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 78785729
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone
CID 119637538
5-(4-methylpiperidine-1-carbonyl)thiophene-2-carboxylic acid
CID 43414439
[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 26761253
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
5-chloro-4-nitro-N-piperidin-3-ylthiophene-2-carboxamide
CID 112530952
(4-amino-5-methylthiophen-2-yl)-(4-methylazepan-1-yl)methanone
CID 63624400
(5-chlorothiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 128961505

Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone (CID 84575602) is (5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cc([N+](=O)[O-])c(Cl)s2)CC1.
What is the InChIKey of (5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is IKGOADMAJNLUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-7-2-4-13(5-3-7)11(15)9-6-8(14(16)17)10(12)18-9/h6-7H,2-5H2,1H3.
What are the key properties of (5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone?
(5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 288.76 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 84575602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).