4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide

C19H22ClN3O3S — CID 8781620

IUPAC4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
SMILESCC1CCN([C@@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2cccs2)CC1
InChIInChI=1S/C19H22ClN3O3S/c1-13-6-8-22(9-7-13)17(18-3-2-10-27-18)12-21-19(24)14-4-5-15(20)16(11-14)23(25)26/h2-5,10-11,13,17H,6-9,12H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeySHZKCJCKBUZVGD-KRWDZBQOSA-N
MW407.92 g/mol
LogP4.51
Rot. Bonds6

About 4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide

4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide (PubChem CID 8781620) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
PubChem CID8781620
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
SMILESCC1CCN([C@@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2cccs2)CC1
InChIInChI=1S/C19H22ClN3O3S/c1-13-6-8-22(9-7-13)17(18-3-2-10-27-18)12-21-19(24)14-4-5-15(20)16(11-14)23(25)26/h2-5,10-11,13,17H,6-9,12H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeySHZKCJCKBUZVGD-KRWDZBQOSA-N
XLogP4.51
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.51
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-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 24639919
4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 42545879
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006371
3-amino-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 119830765
2,3-dimethyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]quinoxaline-6-carboxamide
CID 42922665
4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 8798745
4-methoxy-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35577491
2-chloro-4-fluoro-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006400
1-acetyl-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydroindole-5-carboxamide
CID 30523873
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 61409750
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyridine-2-carboxamide
CID 43006358
4-bromo-N-[2-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]benzamide
CID 112768607

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide (CID 8781620) is 4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide is CC1CCN([C@@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2cccs2)CC1.
What is the InChIKey of 4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide?
The InChIKey is SHZKCJCKBUZVGD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-13-6-8-22(9-7-13)17(18-3-2-10-27-18)12-21-19(24)14-4-5-15(20)16(11-14)23(25)26/h2-5,10-11,13,17H,6-9,12H2,1H3,(H,21,24)/t17-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide?
4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide has a molecular weight of 407.92 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide is sourced from PubChem (CID 8781620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).