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

C19H28N4S — CID 135313717

IUPACN'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
SMILESCc1nc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)cs1
InChIInChI=1S/C19H28N4S/c1-15-22-19(14-24-15)13-23(9-5-4-8-20)12-18-10-16-6-2-3-7-17(16)11-21-18/h2-3,6-7,14,18,21H,4-5,8-13,20H2,1H3/t18-/m1/s1
InChIKeyWKRWTHLSUFEQRD-GOSISDBHSA-N
MW344.53 g/mol
LogP2.71
Rot. Bonds8

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

N'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine (PubChem CID 135313717) has the molecular formula C19H28N4S and a molecular weight of 344.53 g/mol. Its IUPAC name is N'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
PubChem CID135313717
Molecular FormulaC19H28N4S
Molecular Weight344.53 g/mol
Exact Mass344.20
IUPAC NameN'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
SMILESCc1nc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)cs1
InChIInChI=1S/C19H28N4S/c1-15-22-19(14-24-15)13-23(9-5-4-8-20)12-18-10-16-6-2-3-7-17(16)11-21-18/h2-3,6-7,14,18,21H,4-5,8-13,20H2,1H3/t18-/m1/s1
InChIKeyWKRWTHLSUFEQRD-GOSISDBHSA-N
XLogP2.71
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 52.71
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'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The IUPAC name of N'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine (CID 135313717) is N'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine is Cc1nc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)cs1.
What is the InChIKey of N'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The InChIKey is WKRWTHLSUFEQRD-GOSISDBHSA-N. The full InChI is InChI=1S/C19H28N4S/c1-15-22-19(14-24-15)13-23(9-5-4-8-20)12-18-10-16-6-2-3-7-17(16)11-21-18/h2-3,6-7,14,18,21H,4-5,8-13,20H2,1H3/t18-/m1/s1.
What are the key properties of N'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
N'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine has a molecular weight of 344.53 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine is sourced from PubChem (CID 135313717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).