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

C22H23N5S — CID 24849393

IUPAC2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine
SMILESCN(C)CC(Cc1ccccc1)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C22H23N5S/c1-27(2)15-20(12-16-6-4-3-5-7-16)24-22-26-25-21(28-22)18-8-9-19-14-23-11-10-17(19)13-18/h3-11,13-14,20H,12,15H2,1-2H3,(H,24,26)
InChIKeySEUJRKKVEITCGM-UHFFFAOYSA-N
MW389.53 g/mol
LogP4.34
Rot. Bonds7

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

2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine (PubChem CID 24849393) has the molecular formula C22H23N5S and a molecular weight of 389.53 g/mol. Its IUPAC name is 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine
PubChem CID24849393
Molecular FormulaC22H23N5S
Molecular Weight389.53 g/mol
Exact Mass389.17
IUPAC Name2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine
SMILESCN(C)CC(Cc1ccccc1)Nc1nnc(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C22H23N5S/c1-27(2)15-20(12-16-6-4-3-5-7-16)24-22-26-25-21(28-22)18-8-9-19-14-23-11-10-17(19)13-18/h3-11,13-14,20H,12,15H2,1-2H3,(H,24,26)
InChIKeySEUJRKKVEITCGM-UHFFFAOYSA-N
XLogP4.34
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
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)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine?
The IUPAC name of 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine (CID 24849393) is 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine?
The canonical SMILES for 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine is CN(C)CC(Cc1ccccc1)Nc1nnc(-c2ccc3cnccc3c2)s1.
What is the InChIKey of 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine?
The InChIKey is SEUJRKKVEITCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5S/c1-27(2)15-20(12-16-6-4-3-5-7-16)24-22-26-25-21(28-22)18-8-9-19-14-23-11-10-17(19)13-18/h3-11,13-14,20H,12,15H2,1-2H3,(H,24,26).
What are the key properties of 2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine?
2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine has a molecular weight of 389.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 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)-1-N,1-N-dimethyl-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 24849393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).