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

C18H26N4S — CID 135314316

IUPACN'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-4-ylmethyl)butane-1,4-diamine
SMILESC1[C@@H](NCC2=CC=CC=C21)CN(CCCCN)CC3=CSC=N3
InChIInChI=1S/C18H26N4S/c19-7-3-4-8-22(12-18-13-23-14-21-18)11-17-9-15-5-1-2-6-16(15)10-20-17/h1-2,5-6,13-14,17,20H,3-4,7-12,19H2/t17-/m1/s1
InChIKeyLCSXPBKNDYNSBO-QGZVFWFLSA-N
MW330.50 g/mol
LogP1.80
Rot. Bonds8

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

N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-4-ylmethyl)butane-1,4-diamine (PubChem CID 135314316) 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-4-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-4-ylmethyl)butane-1,4-diamine
PubChem CID135314316
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-4-ylmethyl)butane-1,4-diamine
SMILESC1[C@@H](NCC2=CC=CC=C21)CN(CCCCN)CC3=CSC=N3
InChIInChI=1S/C18H26N4S/c19-7-3-4-8-22(12-18-13-23-14-21-18)11-17-9-15-5-1-2-6-16(15)10-20-17/h1-2,5-6,13-14,17,20H,3-4,7-12,19H2/t17-/m1/s1
InChIKeyLCSXPBKNDYNSBO-QGZVFWFLSA-N
XLogP1.80
TPSA82.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity341

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 51.80
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-4-ylmethyl)butane-1,4-diamine?
The IUPAC name of N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-4-ylmethyl)butane-1,4-diamine (CID 135314316) is N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-4-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-4-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-4-ylmethyl)butane-1,4-diamine is C1[C@@H](NCC2=CC=CC=C21)CN(CCCCN)CC3=CSC=N3.
What is the InChIKey of N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-4-ylmethyl)butane-1,4-diamine?
The InChIKey is LCSXPBKNDYNSBO-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H26N4S/c19-7-3-4-8-22(12-18-13-23-14-21-18)11-17-9-15-5-1-2-6-16(15)10-20-17/h1-2,5-6,13-14,17,20H,3-4,7-12,19H2/t17-/m1/s1.
What are the key properties of N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-4-ylmethyl)butane-1,4-diamine?
N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-4-ylmethyl)butane-1,4-diamine has a molecular weight of 330.50 g/mol, XLogP of 1.80, 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-4-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 135314316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).