2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine

C21H19N3S2 — CID 123847857

IUPAC2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine
SMILESNc1cc(-c2ccc3scnc3c2)nc2ccc(SC3CCCC3)cc12
InChIInChI=1S/C21H19N3S2/c22-17-11-19(13-5-8-21-20(9-13)23-12-25-21)24-18-7-6-15(10-16(17)18)26-14-3-1-2-4-14/h5-12,14H,1-4H2,(H2,22,24)
InChIKeyDSYZWBBHGCCVJX-UHFFFAOYSA-N
MW377.54 g/mol
LogP6.13
Rot. Bonds3

About 2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine

2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine (PubChem CID 123847857) has the molecular formula C21H19N3S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine
PubChem CID123847857
Molecular FormulaC21H19N3S2
Molecular Weight377.54 g/mol
Exact Mass377.10
IUPAC Name2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine
SMILESNc1cc(-c2ccc3scnc3c2)nc2ccc(SC3CCCC3)cc12
InChIInChI=1S/C21H19N3S2/c22-17-11-19(13-5-8-21-20(9-13)23-12-25-21)24-18-7-6-15(10-16(17)18)26-14-3-1-2-4-14/h5-12,14H,1-4H2,(H2,22,24)
InChIKeyDSYZWBBHGCCVJX-UHFFFAOYSA-N
XLogP6.13
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.54
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine?
The IUPAC name of 2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine (CID 123847857) is 2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine.
What is the SMILES notation for 2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine?
The canonical SMILES for 2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine is Nc1cc(-c2ccc3scnc3c2)nc2ccc(SC3CCCC3)cc12.
What is the InChIKey of 2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine?
The InChIKey is DSYZWBBHGCCVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S2/c22-17-11-19(13-5-8-21-20(9-13)23-12-25-21)24-18-7-6-15(10-16(17)18)26-14-3-1-2-4-14/h5-12,14H,1-4H2,(H2,22,24).
What are the key properties of 2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine?
2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine has a molecular weight of 377.54 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-5-yl)-6-cyclopentylsulfanylquinolin-4-amine is sourced from PubChem (CID 123847857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).