(2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine

C20H17Cl2N5S — CID 67091459

IUPAC(2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
SMILESN[C@@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N5S/c21-16-4-3-13(18(22)9-16)8-17(23)11-25-20-27-26-19(28-20)14-1-2-15-10-24-6-5-12(15)7-14/h1-7,9-10,17H,8,11,23H2,(H,25,27)/t17-/m1/s1
InChIKeyIXYCOMDIYWCTHT-QGZVFWFLSA-N
MW430.36 g/mol
LogP5.04
Rot. Bonds6

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

(2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine (PubChem CID 67091459) has the molecular formula C20H17Cl2N5S and a molecular weight of 430.36 g/mol. Its IUPAC name is (2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine.

Molecular Properties

Compound Name(2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
PubChem CID67091459
Molecular FormulaC20H17Cl2N5S
Molecular Weight430.36 g/mol
Exact Mass429.06
IUPAC Name(2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
SMILESN[C@@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N5S/c21-16-4-3-13(18(22)9-16)8-17(23)11-25-20-27-26-19(28-20)14-1-2-15-10-24-6-5-12(15)7-14/h1-7,9-10,17H,8,11,23H2,(H,25,27)/t17-/m1/s1
InChIKeyIXYCOMDIYWCTHT-QGZVFWFLSA-N
XLogP5.04
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine?
The IUPAC name of (2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine (CID 67091459) is (2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine.
What is the SMILES notation for (2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine?
The canonical SMILES for (2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine is N[C@@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine?
The InChIKey is IXYCOMDIYWCTHT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17Cl2N5S/c21-16-4-3-13(18(22)9-16)8-17(23)11-25-20-27-26-19(28-20)14-1-2-15-10-24-6-5-12(15)7-14/h1-7,9-10,17H,8,11,23H2,(H,25,27)/t17-/m1/s1.
What are the key properties of (2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine?
(2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine has a molecular weight of 430.36 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,4-dichlorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine is sourced from PubChem (CID 67091459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).