N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C19H35N5O2S — CID 119156864

IUPACN'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(N(C)C)CCSC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H35N5O2S/c1-4-20-18(21-14-19(22(2)3)7-13-27-15-19)24-10-8-23(9-11-24)17(25)16-6-5-12-26-16/h16H,4-15H2,1-3H3,(H,20,21)
InChIKeySIWDSCHNFOSLIY-UHFFFAOYSA-N
MW397.59 g/mol
LogP0.71
Rot. Bonds5

About N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 119156864) has the molecular formula C19H35N5O2S and a molecular weight of 397.59 g/mol. Its IUPAC name is N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID119156864
Molecular FormulaC19H35N5O2S
Molecular Weight397.59 g/mol
Exact Mass397.25
IUPAC NameN'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(N(C)C)CCSC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H35N5O2S/c1-4-20-18(21-14-19(22(2)3)7-13-27-15-19)24-10-8-23(9-11-24)17(25)16-6-5-12-26-16/h16H,4-15H2,1-3H3,(H,20,21)
InChIKeySIWDSCHNFOSLIY-UHFFFAOYSA-N
XLogP0.71
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 50.71
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-ethyl-N'-[(1-methylcyclopropyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119161331
N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide
CID 119156894
4-cyclopropyl-N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119157722
N'-(cyclobutylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131773
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300884
N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302768
N-ethyl-N'-[(3-methylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302687
N-ethyl-N'-(2-ethylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111984313
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301691
N-ethyl-N'-(2-ethylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111984312
N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301714

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 119156864) is N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CC1(N(C)C)CCSC1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is SIWDSCHNFOSLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O2S/c1-4-20-18(21-14-19(22(2)3)7-13-27-15-19)24-10-8-23(9-11-24)17(25)16-6-5-12-26-16/h16H,4-15H2,1-3H3,(H,20,21).
What are the key properties of N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 397.59 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 119156864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).