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

C21H26N4S — CID 46888705

IUPACN'-(1,3-benzothiazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESNCCCCN(Cc1nc2ccccc2s1)C1CCCc2cccnc21
InChIInChI=1S/C21H26N4S/c22-12-3-4-14-25(15-20-24-17-9-1-2-11-19(17)26-20)18-10-5-7-16-8-6-13-23-21(16)18/h1-2,6,8-9,11,13,18H,3-5,7,10,12,14-15,22H2
InChIKeyHDPDPZTXBSYONE-UHFFFAOYSA-N
MW366.53 g/mol
LogP4.31
Rot. Bonds7

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

N'-(1,3-benzothiazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 46888705) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
PubChem CID46888705
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC NameN'-(1,3-benzothiazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESNCCCCN(Cc1nc2ccccc2s1)C1CCCc2cccnc21
InChIInChI=1S/C21H26N4S/c22-12-3-4-14-25(15-20-24-17-9-1-2-11-19(17)26-20)18-10-5-7-16-8-6-13-23-21(16)18/h1-2,6,8-9,11,13,18H,3-5,7,10,12,14-15,22H2
InChIKeyHDPDPZTXBSYONE-UHFFFAOYSA-N
XLogP4.31
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.31
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'-(1,3-benzothiazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The IUPAC name of N'-(1,3-benzothiazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 46888705) is N'-(1,3-benzothiazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.
What is the SMILES notation for N'-(1,3-benzothiazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The canonical SMILES for N'-(1,3-benzothiazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is NCCCCN(Cc1nc2ccccc2s1)C1CCCc2cccnc21.
What is the InChIKey of N'-(1,3-benzothiazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The InChIKey is HDPDPZTXBSYONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4S/c22-12-3-4-14-25(15-20-24-17-9-1-2-11-19(17)26-20)18-10-5-7-16-8-6-13-23-21(16)18/h1-2,6,8-9,11,13,18H,3-5,7,10,12,14-15,22H2.
What are the key properties of N'-(1,3-benzothiazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
N'-(1,3-benzothiazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 366.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzothiazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 46888705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).