N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine

C17H24N4S — CID 46888704

IUPACN'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine
SMILESNCCCCN(Cc1nccs1)C1CCCc2cccnc21
InChIInChI=1S/C17H24N4S/c18-8-1-2-11-21(13-16-19-10-12-22-16)15-7-3-5-14-6-4-9-20-17(14)15/h4,6,9-10,12,15H,1-3,5,7-8,11,13,18H2
InChIKeySZUYXHOPFGTSPW-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.16
Rot. Bonds7

About N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine

N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine (PubChem CID 46888704) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine
PubChem CID46888704
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC NameN'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine
SMILESNCCCCN(Cc1nccs1)C1CCCc2cccnc21
InChIInChI=1S/C17H24N4S/c18-8-1-2-11-21(13-16-19-10-12-22-16)15-7-3-5-14-6-4-9-20-17(14)15/h4,6,9-10,12,15H,1-3,5,7-8,11,13,18H2
InChIKeySZUYXHOPFGTSPW-UHFFFAOYSA-N
XLogP3.16
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
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'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine?
The IUPAC name of N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine (CID 46888704) is N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine is NCCCCN(Cc1nccs1)C1CCCc2cccnc21.
What is the InChIKey of N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine?
The InChIKey is SZUYXHOPFGTSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c18-8-1-2-11-21(13-16-19-10-12-22-16)15-7-3-5-14-6-4-9-20-17(14)15/h4,6,9-10,12,15H,1-3,5,7-8,11,13,18H2.
What are the key properties of N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine?
N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine has a molecular weight of 316.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 46888704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).