N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine

C18H26N4S — CID 135314474

IUPACN'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine
SMILESNCCCCN(Cc1nccs1)C[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C18H26N4S/c19-7-3-4-9-22(14-18-20-8-10-23-18)13-17-11-15-5-1-2-6-16(15)12-21-17/h1-2,5-6,8,10,17,21H,3-4,7,9,11-14,19H2/t17-/m1/s1
InChIKeyZQHOKHZODTUMSC-QGZVFWFLSA-N
MW330.50 g/mol
LogP2.40
Rot. Bonds8

About N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine

N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine (PubChem CID 135314474) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine
PubChem CID135314474
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC NameN'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine
SMILESNCCCCN(Cc1nccs1)C[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C18H26N4S/c19-7-3-4-9-22(14-18-20-8-10-23-18)13-17-11-15-5-1-2-6-16(15)12-21-17/h1-2,5-6,8,10,17,21H,3-4,7,9,11-14,19H2/t17-/m1/s1
InChIKeyZQHOKHZODTUMSC-QGZVFWFLSA-N
XLogP2.40
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.40
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'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine?
The IUPAC name of N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine (CID 135314474) is N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine is NCCCCN(Cc1nccs1)C[C@H]1Cc2ccccc2CN1.
What is the InChIKey of N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine?
The InChIKey is ZQHOKHZODTUMSC-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H26N4S/c19-7-3-4-9-22(14-18-20-8-10-23-18)13-17-11-15-5-1-2-6-16(15)12-21-17/h1-2,5-6,8,10,17,21H,3-4,7,9,11-14,19H2/t17-/m1/s1.
What are the key properties of N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine?
N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine has a molecular weight of 330.50 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-2-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 135314474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).