N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide

C13H23N3O4S — CID 104521816

IUPACN-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide
SMILESNC(CN(C(=O)C1CCCCS1(=O)=O)C1CCCC1)=NO
InChIInChI=1S/C13H23N3O4S/c14-12(15-18)9-16(10-5-1-2-6-10)13(17)11-7-3-4-8-21(11,19)20/h10-11,18H,1-9H2,(H2,14,15)
InChIKeyBZUOMVFXUHZQKM-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.47
Rot. Bonds4

About N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide

N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide (PubChem CID 104521816) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide
PubChem CID104521816
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC NameN-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide
SMILESNC(CN(C(=O)C1CCCCS1(=O)=O)C1CCCC1)=NO
InChIInChI=1S/C13H23N3O4S/c14-12(15-18)9-16(10-5-1-2-6-10)13(17)11-7-3-4-8-21(11,19)20/h10-11,18H,1-9H2,(H2,14,15)
InChIKeyBZUOMVFXUHZQKM-UHFFFAOYSA-N
XLogP0.47
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxo-N-propylthiane-2-carboxamide
CID 104521777
N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentylcyclooctanecarboxamide
CID 77052784
N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide
CID 104521751
N-(3-bromopropyl)-N-cyclobutyl-1,1-dioxothiane-2-carboxamide
CID 102872384
N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-2-methylpropanamide
CID 77044650
N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-5-methyloxolane-2-carboxamide
CID 81327111
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104520754
N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-3,3,3-trifluoropropanamide
CID 77038106
N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-2-ethoxyacetamide
CID 77044603
N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-2-methylbutanamide
CID 77038103
N-(2-amino-2-hydroxyiminoethyl)-N-methylcyclobutanecarboxamide
CID 76929440
2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid
CID 104517408

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide (CID 104521816) is N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide is NC(CN(C(=O)C1CCCCS1(=O)=O)C1CCCC1)=NO.
What is the InChIKey of N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide?
The InChIKey is BZUOMVFXUHZQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c14-12(15-18)9-16(10-5-1-2-6-10)13(17)11-7-3-4-8-21(11,19)20/h10-11,18H,1-9H2,(H2,14,15).
What are the key properties of N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide?
N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentyl-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104521816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).