(2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine

C21H20N4S — CID 59818230

IUPAC(2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine
SMILESN[C@H](CCc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccccc1
InChIInChI=1S/C21H20N4S/c22-19(12-15-4-2-1-3-5-15)8-9-20-24-25-21(26-20)17-6-7-18-14-23-11-10-16(18)13-17/h1-7,10-11,13-14,19H,8-9,12,22H2/t19-/m1/s1
InChIKeyDDNMFZDONXZLIQ-LJQANCHMSA-N
MW360.49 g/mol
LogP4.26
Rot. Bonds6

About (2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine

(2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine (PubChem CID 59818230) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is (2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine.

Molecular Properties

Compound Name(2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine
PubChem CID59818230
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name(2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine
SMILESN[C@H](CCc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccccc1
InChIInChI=1S/C21H20N4S/c22-19(12-15-4-2-1-3-5-15)8-9-20-24-25-21(26-20)17-6-7-18-14-23-11-10-16(18)13-17/h1-7,10-11,13-14,19H,8-9,12,22H2/t19-/m1/s1
InChIKeyDDNMFZDONXZLIQ-LJQANCHMSA-N
XLogP4.26
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine?
The IUPAC name of (2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine (CID 59818230) is (2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine.
What is the SMILES notation for (2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine?
The canonical SMILES for (2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine is N[C@H](CCc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccccc1.
What is the InChIKey of (2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine?
The InChIKey is DDNMFZDONXZLIQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N4S/c22-19(12-15-4-2-1-3-5-15)8-9-20-24-25-21(26-20)17-6-7-18-14-23-11-10-16(18)13-17/h1-7,10-11,13-14,19H,8-9,12,22H2/t19-/m1/s1.
What are the key properties of (2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine?
(2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine has a molecular weight of 360.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-phenylbutan-2-amine is sourced from PubChem (CID 59818230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).