4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide

C18H20ClN3O3S — CID 90522661

IUPAC4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide
SMILESO=C(NCCN1CCC(c2cccs2)CC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20ClN3O3S/c19-15-4-3-14(12-16(15)22(24)25)18(23)20-7-10-21-8-5-13(6-9-21)17-2-1-11-26-17/h1-4,11-13H,5-10H2,(H,20,23)
InChIKeyBYYDSVNTUBUACB-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.92
Rot. Bonds6

About 4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide

4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide (PubChem CID 90522661) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide
PubChem CID90522661
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide
SMILESO=C(NCCN1CCC(c2cccs2)CC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20ClN3O3S/c19-15-4-3-14(12-16(15)22(24)25)18(23)20-7-10-21-8-5-13(6-9-21)17-2-1-11-26-17/h1-4,11-13H,5-10H2,(H,20,23)
InChIKeyBYYDSVNTUBUACB-UHFFFAOYSA-N
XLogP3.92
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.92
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

4-bromo-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide
CID 90522657
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-ethoxy-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide
CID 71787078
3-chloro-N-[2-(4-methoxypiperidin-1-yl)ethyl]-4-nitrobenzamide
CID 75478760
4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 8781620
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500
5-chloro-2-methoxy-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide
CID 90522639
4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 61462881
N-[2-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 29199905
2,4-difluoro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide
CID 90522591
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 42545879

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide (CID 90522661) is 4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide is O=C(NCCN1CCC(c2cccs2)CC1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide?
The InChIKey is BYYDSVNTUBUACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c19-15-4-3-14(12-16(15)22(24)25)18(23)20-7-10-21-8-5-13(6-9-21)17-2-1-11-26-17/h1-4,11-13H,5-10H2,(H,20,23).
What are the key properties of 4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide?
4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide has a molecular weight of 393.90 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 90522661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).