methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate

C18H17Cl2N3O3S — CID 69104446

IUPACmethyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate
SMILESCOC(=O)CCCNCc1cc(-c2noc(-c3sccc3Cl)n2)ccc1Cl
InChIInChI=1S/C18H17Cl2N3O3S/c1-25-15(24)3-2-7-21-10-12-9-11(4-5-13(12)19)17-22-18(26-23-17)16-14(20)6-8-27-16/h4-6,8-9,21H,2-3,7,10H2,1H3
InChIKeyCEWMUWYVAQMXRN-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.81
Rot. Bonds8

About methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate

methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate (PubChem CID 69104446) has the molecular formula C18H17Cl2N3O3S and a molecular weight of 426.33 g/mol. Its IUPAC name is methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate
PubChem CID69104446
Molecular FormulaC18H17Cl2N3O3S
Molecular Weight426.33 g/mol
Exact Mass425.04
IUPAC Namemethyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate
SMILESCOC(=O)CCCNCc1cc(-c2noc(-c3sccc3Cl)n2)ccc1Cl
InChIInChI=1S/C18H17Cl2N3O3S/c1-25-15(24)3-2-7-21-10-12-9-11(4-5-13(12)19)17-22-18(26-23-17)16-14(20)6-8-27-16/h4-6,8-9,21H,2-3,7,10H2,1H3
InChIKeyCEWMUWYVAQMXRN-UHFFFAOYSA-N
XLogP4.81
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate with MolForge

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Related Compounds

methyl 4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 22147847
4-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 80641650
5-(3-chlorothiophen-2-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 10132392
methyl 2-[2-(3-chlorothiophen-2-yl)-1,3-benzoxazol-4-yl]acetate
CID 139676391
N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360597
ethyl 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 57360994
2-(3,5-dimethoxyphenyl)-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-yl]acetamide
CID 53163730
2-chloro-5-fluoro-N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-yl]benzamide
CID 53163782
4-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 81119621
3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 79975059
methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate
CID 143783905
methyl 3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 44543077

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate?
The IUPAC name of methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate (CID 69104446) is methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate.
What is the SMILES notation for methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate?
The canonical SMILES for methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate is COC(=O)CCCNCc1cc(-c2noc(-c3sccc3Cl)n2)ccc1Cl.
What is the InChIKey of methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate?
The InChIKey is CEWMUWYVAQMXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3S/c1-25-15(24)3-2-7-21-10-12-9-11(4-5-13(12)19)17-22-18(26-23-17)16-14(20)6-8-27-16/h4-6,8-9,21H,2-3,7,10H2,1H3.
What are the key properties of methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate?
methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate has a molecular weight of 426.33 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-chloro-5-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]butanoate is sourced from PubChem (CID 69104446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).