N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C18H30N4O4S — CID 119131966

IUPACN-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESO=C(C1CCCO1)N1CCN(/C(=N\CC2CCS(=O)(=O)C2)NC2CC2)CC1
InChIInChI=1S/C18H30N4O4S/c23-17(16-2-1-10-26-16)21-6-8-22(9-7-21)18(20-15-3-4-15)19-12-14-5-11-27(24,25)13-14/h14-16H,1-13H2,(H,19,20)
InChIKeyVGKNWFCIWSBINB-UHFFFAOYSA-N
MW398.53 g/mol
LogP-0.15
Rot. Bonds4

About N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 119131966) has the molecular formula C18H30N4O4S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID119131966
Molecular FormulaC18H30N4O4S
Molecular Weight398.53 g/mol
Exact Mass398.20
IUPAC NameN-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESO=C(C1CCCO1)N1CCN(/C(=N\CC2CCS(=O)(=O)C2)NC2CC2)CC1
InChIInChI=1S/C18H30N4O4S/c23-17(16-2-1-10-26-16)21-6-8-22(9-7-21)18(20-15-3-4-15)19-12-14-5-11-27(24,25)13-14/h14-16H,1-13H2,(H,19,20)
InChIKeyVGKNWFCIWSBINB-UHFFFAOYSA-N
XLogP-0.15
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(cyclobutylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131773
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300909
N-ethyl-N'-[(3-methylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302687
N-cyclopropyl-4-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]butanamide
CID 111300911
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300551
N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131835
[1-(oxolane-2-carbonyl)piperidin-4-yl]carbamic acid
CID 156534121
1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 62363764
N-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111300710
N-ethyl-N'-[(2-methylcyclopropyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131869
N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119143653
1-cyclopentyl-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]urea
CID 110819796

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 119131966) is N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is O=C(C1CCCO1)N1CCN(/C(=N\CC2CCS(=O)(=O)C2)NC2CC2)CC1.
What is the InChIKey of N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is VGKNWFCIWSBINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4S/c23-17(16-2-1-10-26-16)21-6-8-22(9-7-21)18(20-15-3-4-15)19-12-14-5-11-27(24,25)13-14/h14-16H,1-13H2,(H,19,20).
What are the key properties of N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 398.53 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 119131966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).