N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C20H35N5O3S — CID 111301851

IUPACN'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(N2CCOCC2)CCSC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H35N5O3S/c1-21-19(22-15-20(4-14-29-16-20)25-9-12-27-13-10-25)24-7-5-23(6-8-24)18(26)17-3-2-11-28-17/h17H,2-16H2,1H3,(H,21,22)
InChIKeyWGXGDBWPSVEXLV-UHFFFAOYSA-N
MW425.60 g/mol
LogP0.09
Rot. Bonds4

About N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111301851) has the molecular formula C20H35N5O3S and a molecular weight of 425.60 g/mol. Its IUPAC name is N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111301851
Molecular FormulaC20H35N5O3S
Molecular Weight425.60 g/mol
Exact Mass425.25
IUPAC NameN'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(N2CCOCC2)CCSC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H35N5O3S/c1-21-19(22-15-20(4-14-29-16-20)25-9-12-27-13-10-25)24-7-5-23(6-8-24)18(26)17-3-2-11-28-17/h17H,2-16H2,1H3,(H,21,22)
InChIKeyWGXGDBWPSVEXLV-UHFFFAOYSA-N
XLogP0.09
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 50.09
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-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723939
N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300884
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
1-cyclohexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110957024
N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301589
N'-methyl-4-(oxolane-2-carbonyl)-N-[(1-phenylcyclopropyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111301756
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302403
4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide
CID 111132861
N'-methyl-4-(oxolane-2-carbonyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboximidamide
CID 111300281
N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119156864
N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(propan-2-ylsulfamoyl)ethyl]piperazine-1-carboximidamide
CID 119131758
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111301851) is N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(\NCC1(N2CCOCC2)CCSC1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is WGXGDBWPSVEXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3S/c1-21-19(22-15-20(4-14-29-16-20)25-9-12-27-13-10-25)24-7-5-23(6-8-24)18(26)17-3-2-11-28-17/h17H,2-16H2,1H3,(H,21,22).
What are the key properties of N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 425.60 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111301851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).