2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide

C22H29N3O4S2 — CID 55606251

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
SMILESCOc1ccc(CSCC(=O)NCC(c2cccs2)N2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H29N3O4S2/c1-16-7-9-24(10-8-16)19(21-4-3-11-31-21)13-23-22(26)15-30-14-17-5-6-20(29-2)18(12-17)25(27)28/h3-6,11-12,16,19H,7-10,13-15H2,1-2H3,(H,23,26)
InChIKeyAVZKNAMIYWGADV-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.49
Rot. Bonds10

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide (PubChem CID 55606251) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
PubChem CID55606251
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
SMILESCOc1ccc(CSCC(=O)NCC(c2cccs2)N2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H29N3O4S2/c1-16-7-9-24(10-8-16)19(21-4-3-11-31-21)13-23-22(26)15-30-14-17-5-6-20(29-2)18(12-17)25(27)28/h3-6,11-12,16,19H,7-10,13-15H2,1-2H3,(H,23,26)
InChIKeyAVZKNAMIYWGADV-UHFFFAOYSA-N
XLogP4.49
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(2-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 43006350
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 24639919
4-chloro-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 8781620
2-methoxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006364
2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119213141
3-amino-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]butanamide
CID 119830777
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 55606419
2,4-dimethoxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006385
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 55349829
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 56517207
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 46546116

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide (CID 55606251) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide is COc1ccc(CSCC(=O)NCC(c2cccs2)N2CCC(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide?
The InChIKey is AVZKNAMIYWGADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-16-7-9-24(10-8-16)19(21-4-3-11-31-21)13-23-22(26)15-30-14-17-5-6-20(29-2)18(12-17)25(27)28/h3-6,11-12,16,19H,7-10,13-15H2,1-2H3,(H,23,26).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide has a molecular weight of 463.63 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 55606251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).