[3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium

C20H28N7O4S+ — CID 23446318

IUPAC[3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium
SMILESCOc1nc(C)c(C(C)N)cc1NN1CCN(c2cc([N+](=O)[O-])cc([N+](=O)SC)c2)CC1
InChIInChI=1S/C20H28N7O4S/c1-13(21)18-12-19(20(31-3)22-14(18)2)23-25-7-5-24(6-8-25)15-9-16(26(28)29)11-17(10-15)27(30)32-4/h9-13,23H,5-8,21H2,1-4H3/q+1
InChIKeyNFIJWMXSOQQYBR-UHFFFAOYSA-N
MW462.56 g/mol
LogP3.16
Rot. Bonds8

About [3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium

[3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium (PubChem CID 23446318) has the molecular formula C20H28N7O4S+ and a molecular weight of 462.56 g/mol. Its IUPAC name is [3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium.

Molecular Properties

Compound Name[3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium
PubChem CID23446318
Molecular FormulaC20H28N7O4S+
Molecular Weight462.56 g/mol
Exact Mass462.19
IUPAC Name[3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium
SMILESCOc1nc(C)c(C(C)N)cc1NN1CCN(c2cc([N+](=O)[O-])cc([N+](=O)SC)c2)CC1
InChIInChI=1S/C20H28N7O4S/c1-13(21)18-12-19(20(31-3)22-14(18)2)23-25-7-5-24(6-8-25)15-9-16(26(28)29)11-17(10-15)27(30)32-4/h9-13,23H,5-8,21H2,1-4H3/q+1
InChIKeyNFIJWMXSOQQYBR-UHFFFAOYSA-N
XLogP3.16
TPSA129.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)-N-methylpiperazine-1-carboxamide;4-(3,5-dinitrophenyl)-N-(3-methoxy-5,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
CID 158870076
4-(3,5-dinitrophenyl)-N-(3-methoxyquinoxalin-2-yl)-N-methylpiperazine-1-carboxamide
CID 86588089
2-methoxy-5-nitro-3-propan-2-ylpyridine
CID 175836556
4-(3-chlorophenyl)-N-(2-methoxy-6-methyl-5-propan-2-yl-3-pyridinyl)piperazine-1-carboxamide
CID 18663154
1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
CID 80744489
1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine
CID 19032451
4-(3,5-dichlorophenyl)-N-(2-methoxy-5,6-dimethyl-3-pyridinyl)piperazine-1-carboxamide
CID 67667638
methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid
CID 161316343
1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627930
N-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine
CID 83026633
1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone
CID 80766964
ethyl 2-[[4-(3,5-dimethylphenyl)piperazine-1-carbonyl]-[5-(1-hydroxyethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]acetate
CID 19357076

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium?
The IUPAC name of [3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium (CID 23446318) is [3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium.
What is the SMILES notation for [3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium?
The canonical SMILES for [3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium is COc1nc(C)c(C(C)N)cc1NN1CCN(c2cc([N+](=O)[O-])cc([N+](=O)SC)c2)CC1.
What is the InChIKey of [3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium?
The InChIKey is NFIJWMXSOQQYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N7O4S/c1-13(21)18-12-19(20(31-3)22-14(18)2)23-25-7-5-24(6-8-25)15-9-16(26(28)29)11-17(10-15)27(30)32-4/h9-13,23H,5-8,21H2,1-4H3/q+1.
What are the key properties of [3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium?
[3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium has a molecular weight of 462.56 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[5-(1-aminoethyl)-2-methoxy-6-methyl-3-pyridinyl]amino]piperazin-1-yl]-5-nitrophenyl]-methylsulfanyl-oxoazanium is sourced from PubChem (CID 23446318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).