N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide

C22H27N3O3S — CID 36527467

IUPACN-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCC1CCN(Cc2ccc(CNC(=O)CSc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C22H27N3O3S/c1-17-10-12-24(13-11-17)15-19-4-2-18(3-5-19)14-23-22(26)16-29-21-8-6-20(7-9-21)25(27)28/h2-9,17H,10-16H2,1H3,(H,23,26)
InChIKeyQPTVKNMSWSRFBX-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.24
Rot. Bonds8

About N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide

N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 36527467) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID36527467
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCC1CCN(Cc2ccc(CNC(=O)CSc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C22H27N3O3S/c1-17-10-12-24(13-11-17)15-19-4-2-18(3-5-19)14-23-22(26)16-29-21-8-6-20(7-9-21)25(27)28/h2-9,17H,10-16H2,1H3,(H,23,26)
InChIKeyQPTVKNMSWSRFBX-UHFFFAOYSA-N
XLogP4.24
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.24
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

N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(trifluoromethylsulfanyl)acetamide
CID 55650881
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
2-(cyclopropylmethylamino)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide;dihydrochloride
CID 119845098
3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 36543738
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 46579766
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 36527732
2-(4-methylpiperidin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 8558402
N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 63295381
N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide
CID 51153170
1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 882791
7-amino-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]heptanamide;dihydrochloride
CID 119845060
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 36543978

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide (CID 36527467) is N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide is CC1CCN(Cc2ccc(CNC(=O)CSc3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is QPTVKNMSWSRFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-17-10-12-24(13-11-17)15-19-4-2-18(3-5-19)14-23-22(26)16-29-21-8-6-20(7-9-21)25(27)28/h2-9,17H,10-16H2,1H3,(H,23,26).
What are the key properties of N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide?
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 413.54 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 36527467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).