N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C17H31N5O4S — CID 111300551

IUPACN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCN1CCS(=O)(=O)CC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H31N5O4S/c1-18-17(19-4-5-20-10-13-27(24,25)14-11-20)22-8-6-21(7-9-22)16(23)15-3-2-12-26-15/h15H,2-14H2,1H3,(H,18,19)
InChIKeyFLEKJCYGUBOUIY-UHFFFAOYSA-N
MW401.53 g/mol
LogP-1.38
Rot. Bonds4

About N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111300551) has the molecular formula C17H31N5O4S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111300551
Molecular FormulaC17H31N5O4S
Molecular Weight401.53 g/mol
Exact Mass401.21
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCN1CCS(=O)(=O)CC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H31N5O4S/c1-18-17(19-4-5-20-10-13-27(24,25)14-11-20)22-8-6-21(7-9-22)16(23)15-3-2-12-26-15/h15H,2-14H2,1H3,(H,18,19)
InChIKeyFLEKJCYGUBOUIY-UHFFFAOYSA-N
XLogP-1.38
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300750
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300975
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233
N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111302462
N-methyl-3-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 119131848
N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301589
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974
N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131930
N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131835
N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302541
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300796

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111300551) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(\NCCN1CCS(=O)(=O)CC1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is FLEKJCYGUBOUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O4S/c1-18-17(19-4-5-20-10-13-27(24,25)14-11-20)22-8-6-21(7-9-22)16(23)15-3-2-12-26-15/h15H,2-14H2,1H3,(H,18,19).
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 401.53 g/mol, XLogP of -1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111300551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).