(2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone

C16H15ClN2O3S — CID 90522385

IUPAC(2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCC(c2ccsc2)CC1
InChIInChI=1S/C16H15ClN2O3S/c17-15-2-1-13(19(21)22)9-14(15)16(20)18-6-3-11(4-7-18)12-5-8-23-10-12/h1-2,5,8-11H,3-4,6-7H2
InChIKeyMDVBMZREGBNOMG-UHFFFAOYSA-N
MW350.83 g/mol
LogP4.33
Rot. Bonds3

About (2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone

(2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone (PubChem CID 90522385) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
PubChem CID90522385
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name(2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCC(c2ccsc2)CC1
InChIInChI=1S/C16H15ClN2O3S/c17-15-2-1-13(19(21)22)9-14(15)16(20)18-6-3-11(4-7-18)12-5-8-23-10-12/h1-2,5,8-11H,3-4,6-7H2
InChIKeyMDVBMZREGBNOMG-UHFFFAOYSA-N
XLogP4.33
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 54.33
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 (2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-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

(2,4-dichlorophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 90522375
(2-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 28787276
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
(2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581675
(2-chloro-5-nitrophenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 75370875
(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 115686859
(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 25492012
(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 115667738
2-chloro-5-nitro-N-[2-(3-phenylpyrrolidine-1-carbonyl)phenyl]benzamide
CID 43903889
(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 165435939

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone (CID 90522385) is (2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCC(c2ccsc2)CC1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone?
The InChIKey is MDVBMZREGBNOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c17-15-2-1-13(19(21)22)9-14(15)16(20)18-6-3-11(4-7-18)12-5-8-23-10-12/h1-2,5,8-11H,3-4,6-7H2.
What are the key properties of (2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone?
(2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone has a molecular weight of 350.83 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 90522385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).