N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

C17H22ClN5OS — CID 109489459

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCc1nc(-c2ccc(Cl)cc2)no1)N1CCSC(C)(C)C1
InChIInChI=1S/C17H22ClN5OS/c1-17(2)11-23(8-9-25-17)16(19-3)20-10-14-21-15(22-24-14)12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKeyGICUBITWLJFJSW-UHFFFAOYSA-N
MW379.92 g/mol
LogP3.29
Rot. Bonds3

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (PubChem CID 109489459) has the molecular formula C17H22ClN5OS and a molecular weight of 379.92 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
PubChem CID109489459
Molecular FormulaC17H22ClN5OS
Molecular Weight379.92 g/mol
Exact Mass379.12
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCc1nc(-c2ccc(Cl)cc2)no1)N1CCSC(C)(C)C1
InChIInChI=1S/C17H22ClN5OS/c1-17(2)11-23(8-9-25-17)16(19-3)20-10-14-21-15(22-24-14)12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKeyGICUBITWLJFJSW-UHFFFAOYSA-N
XLogP3.29
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 53.29
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-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378565
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111111918
N',2,2-trimethyl-N-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109488997
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N',2,2-trimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489059
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylurea
CID 6463409
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine
CID 111612263
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 120971323
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111612169
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine
CID 119160473
N',2,2-trimethyl-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboximidamide
CID 109489443
N',2,2-trimethyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487932

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (CID 109489459) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is C/N=C(\NCc1nc(-c2ccc(Cl)cc2)no1)N1CCSC(C)(C)C1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The InChIKey is GICUBITWLJFJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5OS/c1-17(2)11-23(8-9-25-17)16(19-3)20-10-14-21-15(22-24-14)12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3,(H,19,20).
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide has a molecular weight of 379.92 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).