5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole

C21H26N4S — CID 110132087

IUPAC5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CN1CCN(C)CC(Cc2cncc3ccccc23)C1
InChIInChI=1S/C21H26N4S/c1-16-21(26-15-23-16)14-25-8-7-24(2)12-17(13-25)9-19-11-22-10-18-5-3-4-6-20(18)19/h3-6,10-11,15,17H,7-9,12-14H2,1-2H3
InChIKeyVGNYXBRLOJJHIJ-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.61
Rot. Bonds4

About 5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole

5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole (PubChem CID 110132087) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is 5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole
PubChem CID110132087
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC Name5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CN1CCN(C)CC(Cc2cncc3ccccc23)C1
InChIInChI=1S/C21H26N4S/c1-16-21(26-15-23-16)14-25-8-7-24(2)12-17(13-25)9-19-11-22-10-18-5-3-4-6-20(18)19/h3-6,10-11,15,17H,7-9,12-14H2,1-2H3
InChIKeyVGNYXBRLOJJHIJ-UHFFFAOYSA-N
XLogP3.61
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole (CID 110132087) is 5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole is Cc1ncsc1CN1CCN(C)CC(Cc2cncc3ccccc23)C1.
What is the InChIKey of 5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole?
The InChIKey is VGNYXBRLOJJHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4S/c1-16-21(26-15-23-16)14-25-8-7-24(2)12-17(13-25)9-19-11-22-10-18-5-3-4-6-20(18)19/h3-6,10-11,15,17H,7-9,12-14H2,1-2H3.
What are the key properties of 5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole?
5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole has a molecular weight of 366.53 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(isoquinolin-4-ylmethyl)-4-methyl-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 110132087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).