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

C21H21N5S — CID 24759776

IUPAC2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,2-diamine
SMILESNCC(CCc1ccccc1)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C21H21N5S/c22-13-19(9-6-15-4-2-1-3-5-15)24-21-26-25-20(27-21)17-7-8-18-14-23-11-10-16(18)12-17/h1-5,7-8,10-12,14,19H,6,9,13,22H2,(H,24,26)
InChIKeyXRPWPQYTYNQLJZ-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.13
Rot. Bonds7

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

2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,2-diamine (PubChem CID 24759776) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,2-diamine
PubChem CID24759776
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,2-diamine
SMILESNCC(CCc1ccccc1)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C21H21N5S/c22-13-19(9-6-15-4-2-1-3-5-15)24-21-26-25-20(27-21)17-7-8-18-14-23-11-10-16(18)12-17/h1-5,7-8,10-12,14,19H,6,9,13,22H2,(H,24,26)
InChIKeyXRPWPQYTYNQLJZ-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 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,2-diamine?
The IUPAC name of 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,2-diamine (CID 24759776) is 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,2-diamine?
The canonical SMILES for 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,2-diamine is NCC(CCc1ccccc1)Nc1nnc(-c2ccc3cnccc3c2)s1.
What is the InChIKey of 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,2-diamine?
The InChIKey is XRPWPQYTYNQLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c22-13-19(9-6-15-4-2-1-3-5-15)24-21-26-25-20(27-21)17-7-8-18-14-23-11-10-16(18)12-17/h1-5,7-8,10-12,14,19H,6,9,13,22H2,(H,24,26).
What are the key properties of 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,2-diamine?
2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,2-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 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-phenylbutane-1,2-diamine is sourced from PubChem (CID 24759776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).