3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine

C19H17ClN4S2 — CID 76571319

IUPAC3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine
SMILESNC(CNc1ncc(-c2ccc3cnccc3c2)s1)Cc1ccc(Cl)s1
InChIInChI=1S/C19H17ClN4S2/c20-18-4-3-16(25-18)8-15(21)10-23-19-24-11-17(26-19)13-1-2-14-9-22-6-5-12(14)7-13/h1-7,9,11,15H,8,10,21H2,(H,23,24)
InChIKeyCQQHKRGHPPUMBG-UHFFFAOYSA-N
MW400.96 g/mol
LogP5.06
Rot. Bonds6

About 3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine

3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine (PubChem CID 76571319) has the molecular formula C19H17ClN4S2 and a molecular weight of 400.96 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine
PubChem CID76571319
Molecular FormulaC19H17ClN4S2
Molecular Weight400.96 g/mol
Exact Mass400.06
IUPAC Name3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine
SMILESNC(CNc1ncc(-c2ccc3cnccc3c2)s1)Cc1ccc(Cl)s1
InChIInChI=1S/C19H17ClN4S2/c20-18-4-3-16(25-18)8-15(21)10-23-19-24-11-17(26-19)13-1-2-14-9-22-6-5-12(14)7-13/h1-7,9,11,15H,8,10,21H2,(H,23,24)
InChIKeyCQQHKRGHPPUMBG-UHFFFAOYSA-N
XLogP5.06
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.96
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine (CID 76571319) is 3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine is NC(CNc1ncc(-c2ccc3cnccc3c2)s1)Cc1ccc(Cl)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine?
The InChIKey is CQQHKRGHPPUMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4S2/c20-18-4-3-16(25-18)8-15(21)10-23-19-24-11-17(26-19)13-1-2-14-9-22-6-5-12(14)7-13/h1-7,9,11,15H,8,10,21H2,(H,23,24).
What are the key properties of 3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine?
3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine has a molecular weight of 400.96 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine is sourced from PubChem (CID 76571319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).