N-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide

C17H31N5OS — CID 109488943

IUPACN-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCCc1nc(C(C)C)no1)N1CCSC(C)(C)C1
InChIInChI=1S/C17H31N5OS/c1-6-18-16(22-10-11-24-17(4,5)12-22)19-9-7-8-14-20-15(13(2)3)21-23-14/h13H,6-12H2,1-5H3,(H,18,19)
InChIKeyQVJOSJLYAKFRLT-UHFFFAOYSA-N
MW353.54 g/mol
LogP2.92
Rot. Bonds6

About N-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide

N-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide (PubChem CID 109488943) has the molecular formula C17H31N5OS and a molecular weight of 353.54 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide
PubChem CID109488943
Molecular FormulaC17H31N5OS
Molecular Weight353.54 g/mol
Exact Mass353.22
IUPAC NameN-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCCc1nc(C(C)C)no1)N1CCSC(C)(C)C1
InChIInChI=1S/C17H31N5OS/c1-6-18-16(22-10-11-24-17(4,5)12-22)19-9-7-8-14-20-15(13(2)3)21-23-14/h13H,6-12H2,1-5H3,(H,18,19)
InChIKeyQVJOSJLYAKFRLT-UHFFFAOYSA-N
XLogP2.92
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2,2-dimethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide
CID 109487525
N',2,2-trimethyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboximidamide
CID 109489443
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605
N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946433
N-ethyl-4-phenyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263578
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
4-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111238358
N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide
CID 111132687
N'-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488804
N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377700
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489563
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489562

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide (CID 109488943) is N-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide is CCN/C(=N\CCCc1nc(C(C)C)no1)N1CCSC(C)(C)C1.
What is the InChIKey of N-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide?
The InChIKey is QVJOSJLYAKFRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5OS/c1-6-18-16(22-10-11-24-17(4,5)12-22)19-9-7-8-14-20-15(13(2)3)21-23-14/h13H,6-12H2,1-5H3,(H,18,19).
What are the key properties of N-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide?
N-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide has a molecular weight of 353.54 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109488943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).