3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione

C24H25N5OS — CID 2454405

IUPAC3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione
SMILESCCCN(CC1CC1)Cn1nc(-c2cc(-c3ccccn3)nc3ccccc23)oc1=S
InChIInChI=1S/C24H25N5OS/c1-2-13-28(15-17-10-11-17)16-29-24(31)30-23(27-29)19-14-22(21-9-5-6-12-25-21)26-20-8-4-3-7-18(19)20/h3-9,12,14,17H,2,10-11,13,15-16H2,1H3
InChIKeyRARYGNSWANEAEX-UHFFFAOYSA-N
MW431.57 g/mol
LogP5.56
Rot. Bonds8

About 3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione

3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione (PubChem CID 2454405) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione
PubChem CID2454405
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione
SMILESCCCN(CC1CC1)Cn1nc(-c2cc(-c3ccccn3)nc3ccccc23)oc1=S
InChIInChI=1S/C24H25N5OS/c1-2-13-28(15-17-10-11-17)16-29-24(31)30-23(27-29)19-14-22(21-9-5-6-12-25-21)26-20-8-4-3-7-18(19)20/h3-9,12,14,17H,2,10-11,13,15-16H2,1H3
InChIKeyRARYGNSWANEAEX-UHFFFAOYSA-N
XLogP5.56
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione (CID 2454405) is 3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione is CCCN(CC1CC1)Cn1nc(-c2cc(-c3ccccn3)nc3ccccc23)oc1=S.
What is the InChIKey of 3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
The InChIKey is RARYGNSWANEAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-2-13-28(15-17-10-11-17)16-29-24(31)30-23(27-29)19-14-22(21-9-5-6-12-25-21)26-20-8-4-3-7-18(19)20/h3-9,12,14,17H,2,10-11,13,15-16H2,1H3.
What are the key properties of 3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione has a molecular weight of 431.57 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropylmethyl(propyl)amino]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2454405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).