3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C21H17ClN4O4S — CID 55568697

IUPAC3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)OCCCc1nc(-c2cccnc2)no1
InChIInChI=1S/C21H17ClN4O4S/c22-18-14-6-1-2-7-15(14)31-19(18)21(28)24-12-17(27)29-10-4-8-16-25-20(26-30-16)13-5-3-9-23-11-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,24,28)
InChIKeyQIXCOUDYZRKWJI-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.91
Rot. Bonds8

About 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 55568697) has the molecular formula C21H17ClN4O4S and a molecular weight of 456.91 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID55568697
Molecular FormulaC21H17ClN4O4S
Molecular Weight456.91 g/mol
Exact Mass456.07
IUPAC Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)OCCCc1nc(-c2cccnc2)no1
InChIInChI=1S/C21H17ClN4O4S/c22-18-14-6-1-2-7-15(14)31-19(18)21(28)24-12-17(27)29-10-4-8-16-25-20(26-30-16)13-5-3-9-23-11-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,24,28)
InChIKeyQIXCOUDYZRKWJI-UHFFFAOYSA-N
XLogP3.91
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate with MolForge

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Related Compounds

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 55568956
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 46511120
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(pyrimidin-2-ylamino)propanoate
CID 55998602
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate
CID 55568394
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 70919645
(2-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16577291
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-chloro-2-hydroxybenzoate
CID 55569305
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate
CID 55568618
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 55567788
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 55568006
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55939237

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 55568697) is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is O=C(CNC(=O)c1sc2ccccc2c1Cl)OCCCc1nc(-c2cccnc2)no1.
What is the InChIKey of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is QIXCOUDYZRKWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4S/c22-18-14-6-1-2-7-15(14)31-19(18)21(28)24-12-17(27)29-10-4-8-16-25-20(26-30-16)13-5-3-9-23-11-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,24,28).
What are the key properties of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 456.91 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 55568697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).