[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium

C21H35N4O3S+ — CID 8994912

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)CC(=O)NCCC1=CCCCC1
InChIInChI=1S/C21H34N4O3S/c1-16-20(17(2)25(23-16)19-10-12-29(27,28)15-19)13-24(3)14-21(26)22-11-9-18-7-5-4-6-8-18/h7,19H,4-6,8-15H2,1-3H3,(H,22,26)/p+1/t19-/m0/s1
InChIKeySQJOMOWPXKACKJ-IBGZPJMESA-O
MW423.60 g/mol
LogP0.88
Rot. Bonds8

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium (PubChem CID 8994912) has the molecular formula C21H35N4O3S+ and a molecular weight of 423.60 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
PubChem CID8994912
Molecular FormulaC21H35N4O3S+
Molecular Weight423.60 g/mol
Exact Mass423.24
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)CC(=O)NCCC1=CCCCC1
InChIInChI=1S/C21H34N4O3S/c1-16-20(17(2)25(23-16)19-10-12-29(27,28)15-19)13-24(3)14-21(26)22-11-9-18-7-5-4-6-8-18/h7,19H,4-6,8-15H2,1-3H3,(H,22,26)/p+1/t19-/m0/s1
InChIKeySQJOMOWPXKACKJ-IBGZPJMESA-O
XLogP0.88
TPSA85.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 11935509
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8994801
[2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8994765
[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[2-(N-methylanilino)-2-oxoethyl]azanium
CID 8994611
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium
CID 8994836
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate
CID 99975776
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662215
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]cyclobutanamine
CID 62416706
2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79219842
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[2-(2-methylphenoxy)ethyl]azanium
CID 8995014

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium (CID 8994912) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)CC(=O)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
The InChIKey is SQJOMOWPXKACKJ-IBGZPJMESA-O. The full InChI is InChI=1S/C21H34N4O3S/c1-16-20(17(2)25(23-16)19-10-12-29(27,28)15-19)13-24(3)14-21(26)22-11-9-18-7-5-4-6-8-18/h7,19H,4-6,8-15H2,1-3H3,(H,22,26)/p+1/t19-/m0/s1.
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium has a molecular weight of 423.60 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium is sourced from PubChem (CID 8994912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).