N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C17H33N5O3S — CID 111726843

IUPACN'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C17H33N5O3S/c1-2-18-17(19-4-6-20-9-13-26(23,24)14-10-20)22-5-3-16(15-22)21-7-11-25-12-8-21/h16H,2-15H2,1H3,(H,18,19)
InChIKeyMYFHNQMCUZQGEI-UHFFFAOYSA-N
MW387.55 g/mol
LogP-0.91
Rot. Bonds5

About N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111726843) has the molecular formula C17H33N5O3S and a molecular weight of 387.55 g/mol. Its IUPAC name is N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111726843
Molecular FormulaC17H33N5O3S
Molecular Weight387.55 g/mol
Exact Mass387.23
IUPAC NameN'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C17H33N5O3S/c1-2-18-17(19-4-6-20-9-13-26(23,24)14-10-20)22-5-3-16(15-22)21-7-11-25-12-8-21/h16H,2-15H2,1H3,(H,18,19)
InChIKeyMYFHNQMCUZQGEI-UHFFFAOYSA-N
XLogP-0.91
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 5-0.91
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-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728468
N'-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142744
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726072
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726092
N-ethyl-N'-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727978
N'-(2-butoxyethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728652
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726415
methyl 1-[N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255259
N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111726429
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728063
N-ethyl-3-morpholin-4-yl-N'-(oxan-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 119142705
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111728018

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111726843) is N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is CCN/C(=N\CCN1CCS(=O)(=O)CC1)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is MYFHNQMCUZQGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O3S/c1-2-18-17(19-4-6-20-9-13-26(23,24)14-10-20)22-5-3-16(15-22)21-7-11-25-12-8-21/h16H,2-15H2,1H3,(H,18,19).
What are the key properties of N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 387.55 g/mol, XLogP of -0.91, 5 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-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111726843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).