(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate

C19H17N7O3S — CID 31659870

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESNc1nc(COC(=O)CCc2nc(-c3cccs3)no2)nc(Nc2ccccc2)n1
InChIInChI=1S/C19H17N7O3S/c20-18-22-14(23-19(25-18)21-12-5-2-1-3-6-12)11-28-16(27)9-8-15-24-17(26-29-15)13-7-4-10-30-13/h1-7,10H,8-9,11H2,(H3,20,21,22,23,25)
InChIKeyAWMUOCKEGLXBRA-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.98
Rot. Bonds8

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate (PubChem CID 31659870) has the molecular formula C19H17N7O3S and a molecular weight of 423.46 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
PubChem CID31659870
Molecular FormulaC19H17N7O3S
Molecular Weight423.46 g/mol
Exact Mass423.11
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESNc1nc(COC(=O)CCc2nc(-c3cccs3)no2)nc(Nc2ccccc2)n1
InChIInChI=1S/C19H17N7O3S/c20-18-22-14(23-19(25-18)21-12-5-2-1-3-6-12)11-28-16(27)9-8-15-24-17(26-29-15)13-7-4-10-30-13/h1-7,10H,8-9,11H2,(H3,20,21,22,23,25)
InChIKeyAWMUOCKEGLXBRA-UHFFFAOYSA-N
XLogP2.98
TPSA141.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31659811
N-(4-phenylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
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(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-phenoxybenzoyl)amino]acetate
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N-(3-methoxyphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 15990412
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
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(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
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[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31656544
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,4-dichlorophenyl)acetate
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N-phenyl-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzamide
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Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate (CID 31659870) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate is Nc1nc(COC(=O)CCc2nc(-c3cccs3)no2)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
The InChIKey is AWMUOCKEGLXBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O3S/c20-18-22-14(23-19(25-18)21-12-5-2-1-3-6-12)11-28-16(27)9-8-15-24-17(26-29-15)13-7-4-10-30-13/h1-7,10H,8-9,11H2,(H3,20,21,22,23,25).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate has a molecular weight of 423.46 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate is sourced from PubChem (CID 31659870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).