N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide

C19H27N5O2S — CID 111036184

IUPACN'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide
SMILESCOc1ccc(-c2noc(CCCCC/N=C(\N)N3CCSCC3)n2)cc1
InChIInChI=1S/C19H27N5O2S/c1-25-16-8-6-15(7-9-16)18-22-17(26-23-18)5-3-2-4-10-21-19(20)24-11-13-27-14-12-24/h6-9H,2-5,10-14H2,1H3,(H2,20,21)
InChIKeyPEVAQOKDHFKIRG-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.82
Rot. Bonds8

About N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide

N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide (PubChem CID 111036184) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide
PubChem CID111036184
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC NameN'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide
SMILESCOc1ccc(-c2noc(CCCCC/N=C(\N)N3CCSCC3)n2)cc1
InChIInChI=1S/C19H27N5O2S/c1-25-16-8-6-15(7-9-16)18-22-17(26-23-18)5-3-2-4-10-21-19(20)24-11-13-27-14-12-24/h6-9H,2-5,10-14H2,1H3,(H2,20,21)
InChIKeyPEVAQOKDHFKIRG-UHFFFAOYSA-N
XLogP2.82
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperidine-1-carboximidamide;hydroiodide
CID 111036191
N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955613
1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
CID 111036153
4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide
CID 110962820
1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111036173
1-(3-methoxyphenyl)-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
CID 111036145
N-ethyl-3-(methoxymethyl)-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide
CID 111735763
N'-[2-(2,5-dimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111044480
1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626414
1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471740
N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 8964257
1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626413

Frequently Asked Questions

What is the IUPAC name of N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide (CID 111036184) is N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide is COc1ccc(-c2noc(CCCCC/N=C(\N)N3CCSCC3)n2)cc1.
What is the InChIKey of N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide?
The InChIKey is PEVAQOKDHFKIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-25-16-8-6-15(7-9-16)18-22-17(26-23-18)5-3-2-4-10-21-19(20)24-11-13-27-14-12-24/h6-9H,2-5,10-14H2,1H3,(H2,20,21).
What are the key properties of N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide?
N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide has a molecular weight of 389.53 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111036184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).