3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine

C21H21N5S — CID 24849348

IUPAC3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine
SMILESNCCC(Cc1ccccc1)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C21H21N5S/c22-10-8-19(12-15-4-2-1-3-5-15)24-21-26-25-20(27-21)17-6-7-18-14-23-11-9-16(18)13-17/h1-7,9,11,13-14,19H,8,10,12,22H2,(H,24,26)
InChIKeyRILJRSRQHYJYEA-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.13
Rot. Bonds7

About 3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine

3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine (PubChem CID 24849348) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine
PubChem CID24849348
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine
SMILESNCCC(Cc1ccccc1)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C21H21N5S/c22-10-8-19(12-15-4-2-1-3-5-15)24-21-26-25-20(27-21)17-6-7-18-14-23-11-9-16(18)13-17/h1-7,9,11,13-14,19H,8,10,12,22H2,(H,24,26)
InChIKeyRILJRSRQHYJYEA-UHFFFAOYSA-N
XLogP4.13
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine?
The IUPAC name of 3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine (CID 24849348) is 3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine?
The canonical SMILES for 3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine is NCCC(Cc1ccccc1)Nc1nnc(-c2ccc3cnccc3c2)s1.
What is the InChIKey of 3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine?
The InChIKey is RILJRSRQHYJYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c22-10-8-19(12-15-4-2-1-3-5-15)24-21-26-25-20(27-21)17-6-7-18-14-23-11-9-16(18)13-17/h1-7,9,11,13-14,19H,8,10,12,22H2,(H,24,26).
What are the key properties of 3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine?
3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine has a molecular weight of 375.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,3-diamine is sourced from PubChem (CID 24849348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).