2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine

C19H15N5O3S — CID 174233588

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine
SMILESCNc1nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)nc2ccccc12
InChIInChI=1S/C19H15N5O3S/c1-20-18-12-4-2-3-5-13(12)21-19(23-18)28-9-16-22-17(24-27-16)11-6-7-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3,(H,20,21,23)
InChIKeyXAKAXNNXXHEJKI-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.74
Rot. Bonds5

About 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine (PubChem CID 174233588) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine
PubChem CID174233588
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine
SMILESCNc1nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)nc2ccccc12
InChIInChI=1S/C19H15N5O3S/c1-20-18-12-4-2-3-5-13(12)21-19(23-18)28-9-16-22-17(24-27-16)11-6-7-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3,(H,20,21,23)
InChIKeyXAKAXNNXXHEJKI-UHFFFAOYSA-N
XLogP3.74
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-amine
CID 18269220
N-ethyl-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-amine
CID 40766758
N-cyclopropyl-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-amine
CID 18285895
3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 172796336
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
CID 3496026
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
CID 27373170
3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243115
N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
CID 3496272
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one
CID 172864620
3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 50786108
3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122160700
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 167948707

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine (CID 174233588) is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine is CNc1nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)nc2ccccc12.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine?
The InChIKey is XAKAXNNXXHEJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c1-20-18-12-4-2-3-5-13(12)21-19(23-18)28-9-16-22-17(24-27-16)11-6-7-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3,(H,20,21,23).
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine?
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine has a molecular weight of 393.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine is sourced from PubChem (CID 174233588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).