2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole

C21H25N5S — CID 58430684

IUPAC2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESc1cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c2ccncc2c1
InChIInChI=1S/C21H25N5S/c1-2-11-25(12-3-1)17-8-13-26(14-9-17)21-24-23-20(27-21)19-6-4-5-16-15-22-10-7-18(16)19/h4-7,10,15,17H,1-3,8-9,11-14H2
InChIKeyZQKNCXGFXAJLKM-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.21
Rot. Bonds3

About 2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole

2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole (PubChem CID 58430684) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
PubChem CID58430684
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Name2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESc1cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c2ccncc2c1
InChIInChI=1S/C21H25N5S/c1-2-11-25(12-3-1)17-8-13-26(14-9-17)21-24-23-20(27-21)19-6-4-5-16-15-22-10-7-18(16)19/h4-7,10,15,17H,1-3,8-9,11-14H2
InChIKeyZQKNCXGFXAJLKM-UHFFFAOYSA-N
XLogP4.21
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole (CID 58430684) is 2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole is c1cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c2ccncc2c1.
What is the InChIKey of 2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
The InChIKey is ZQKNCXGFXAJLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5S/c1-2-11-25(12-3-1)17-8-13-26(14-9-17)21-24-23-20(27-21)19-6-4-5-16-15-22-10-7-18(16)19/h4-7,10,15,17H,1-3,8-9,11-14H2.
What are the key properties of 2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole?
2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole has a molecular weight of 379.53 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-5-yl-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 58430684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).