N-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine

C15H21ClN3O4PS — CID 2799067

IUPACN-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine
SMILESCCOP(=O)(NC(C)C)SCc1nc(COc2ccc(Cl)cc2)no1
InChIInChI=1S/C15H21ClN3O4PS/c1-4-22-24(20,19-11(2)3)25-10-15-17-14(18-23-15)9-21-13-7-5-12(16)6-8-13/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyWMLDEFMTLLCFJF-UHFFFAOYSA-N
MW405.84 g/mol
LogP4.68
Rot. Bonds10

About N-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine

N-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine (PubChem CID 2799067) has the molecular formula C15H21ClN3O4PS and a molecular weight of 405.84 g/mol. Its IUPAC name is N-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine
PubChem CID2799067
Molecular FormulaC15H21ClN3O4PS
Molecular Weight405.84 g/mol
Exact Mass405.07
IUPAC NameN-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine
SMILESCCOP(=O)(NC(C)C)SCc1nc(COc2ccc(Cl)cc2)no1
InChIInChI=1S/C15H21ClN3O4PS/c1-4-22-24(20,19-11(2)3)25-10-15-17-14(18-23-15)9-21-13-7-5-12(16)6-8-13/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyWMLDEFMTLLCFJF-UHFFFAOYSA-N
XLogP4.68
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine
CID 2799098
3-[(4-chlorophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 63861167
N-tert-butyl-1-[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanesulfonamide
CID 167953701
3-[(3,5-dichlorophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 52734301
4-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82915719
N-(2-aminoethyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide;hydrochloride
CID 119383309
3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole
CID 52734146
(2R)-2-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]-4-methylpentanoic acid
CID 119364476
5-propan-2-yl-3-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 63362147
[3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 51051991
4-[4-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]butan-2-ol
CID 61495563
3-(4-chlorophenoxy)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpropan-1-amine
CID 52679477

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine?
The IUPAC name of N-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine (CID 2799067) is N-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine.
What is the SMILES notation for N-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine?
The canonical SMILES for N-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine is CCOP(=O)(NC(C)C)SCc1nc(COc2ccc(Cl)cc2)no1.
What is the InChIKey of N-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine?
The InChIKey is WMLDEFMTLLCFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN3O4PS/c1-4-22-24(20,19-11(2)3)25-10-15-17-14(18-23-15)9-21-13-7-5-12(16)6-8-13/h5-8,11H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of N-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine?
N-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine has a molecular weight of 405.84 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine is sourced from PubChem (CID 2799067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).