3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide

C20H24N6O3S — CID 76826294

IUPAC3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide
SMILESCSC(=C[N+](=O)[O-])N1CCC(CNC(=O)c2nccnc2N)(c2ccccc2)CC1
InChIInChI=1S/C20H24N6O3S/c1-30-16(13-26(28)29)25-11-7-20(8-12-25,15-5-3-2-4-6-15)14-24-19(27)17-18(21)23-10-9-22-17/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H2,21,23)(H,24,27)
InChIKeyAIEVWAHBRPIJGT-UHFFFAOYSA-N
MW428.52 g/mol
LogP2.26
Rot. Bonds7

About 3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide

3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide (PubChem CID 76826294) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide
PubChem CID76826294
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide
SMILESCSC(=C[N+](=O)[O-])N1CCC(CNC(=O)c2nccnc2N)(c2ccccc2)CC1
InChIInChI=1S/C20H24N6O3S/c1-30-16(13-26(28)29)25-11-7-20(8-12-25,15-5-3-2-4-6-15)14-24-19(27)17-18(21)23-10-9-22-17/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H2,21,23)(H,24,27)
InChIKeyAIEVWAHBRPIJGT-UHFFFAOYSA-N
XLogP2.26
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-amino-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;ethane
CID 142821686
3-amino-N-[[1-(N'-cyanocarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide
CID 89126639
3-amino-N-[[1-(dimethylsulfamoyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide
CID 22240827
3-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]pyrazine-2-carboxamide
CID 56785863
3-amino-N-[[1-[(Z)-N'-isocyanocarbamimidoyl]-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide;3-amino-N-[(4-phenylpiperidin-4-yl)methyl]pyrazine-2-carboxamide;N-isocyano-1,1-diphenoxymethanimine;phenyl (1E)-4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-N-isocyano-4-phenylpiperidine-1-carboximidate
CID 172955077
3-amino-4-chloro-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 91769760
3-amino-N-[[4-(3-fluorophenyl)azepan-4-yl]methyl]pyrazine-2-carboxamide;3-aminopyrazine-2-carboxylic acid;tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)azepane-1-carboxylate;tert-butyl 4-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-4-(3-fluorophenyl)azepane-1-carboxylate;methane
CID 159945544
butane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
CID 143049208
2-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-3-carboxamide
CID 110467135
3-amino-N-[(2-nitrophenyl)methyl]pyrazine-2-carboxamide
CID 47290749
methyl 4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
CID 20694798
4-ethoxy-3-nitro-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 51317283

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide (CID 76826294) is 3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide is CSC(=C[N+](=O)[O-])N1CCC(CNC(=O)c2nccnc2N)(c2ccccc2)CC1.
What is the InChIKey of 3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is AIEVWAHBRPIJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-30-16(13-26(28)29)25-11-7-20(8-12-25,15-5-3-2-4-6-15)14-24-19(27)17-18(21)23-10-9-22-17/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H2,21,23)(H,24,27).
What are the key properties of 3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide?
3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 76826294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).