N'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine

C21H19ClN4S — CID 118728636

IUPACN'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCc3ccc(-c4ccncc4)s3)ccnc2c1
InChIInChI=1S/C21H19ClN4S/c22-16-1-3-18-19(7-10-25-20(18)13-16)26-12-11-24-14-17-2-4-21(27-17)15-5-8-23-9-6-15/h1-10,13,24H,11-12,14H2,(H,25,26)
InChIKeyHEXGNQLMEKVWDI-UHFFFAOYSA-N
MW394.93 g/mol
LogP5.21
Rot. Bonds7

About N'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine

N'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine (PubChem CID 118728636) has the molecular formula C21H19ClN4S and a molecular weight of 394.93 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine
PubChem CID118728636
Molecular FormulaC21H19ClN4S
Molecular Weight394.93 g/mol
Exact Mass394.10
IUPAC NameN'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCc3ccc(-c4ccncc4)s3)ccnc2c1
InChIInChI=1S/C21H19ClN4S/c22-16-1-3-18-19(7-10-25-20(18)13-16)26-12-11-24-14-17-2-4-21(27-17)15-5-8-23-9-6-15/h1-10,13,24H,11-12,14H2,(H,25,26)
InChIKeyHEXGNQLMEKVWDI-UHFFFAOYSA-N
XLogP5.21
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.93
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine (CID 118728636) is N'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine is Clc1ccc2c(NCCNCc3ccc(-c4ccncc4)s3)ccnc2c1.
What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine?
The InChIKey is HEXGNQLMEKVWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4S/c22-16-1-3-18-19(7-10-25-20(18)13-16)26-12-11-24-14-17-2-4-21(27-17)15-5-8-23-9-6-15/h1-10,13,24H,11-12,14H2,(H,25,26).
What are the key properties of N'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine?
N'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine has a molecular weight of 394.93 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloroquinolin-4-yl)-N-[(5-pyridin-4-ylthiophen-2-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 118728636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).