2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride

C29H33ClN6S2 — CID 69226910

IUPAC2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride
SMILESCCc1nc2ccc3c(c2s1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3.Cl
InChIInChI=1S/C29H32N6S2.ClH/c1-4-26-31-25-12-10-20-13-16-35(17-14-21(20)27(25)37-26)15-6-18-36-29-33-32-28(34(29)3)23-7-5-8-24-22(23)11-9-19(2)30-24;/h5,7-12H,4,6,13-18H2,1-3H3;1H
InChIKeyUNFMQNFAGLCLHW-UHFFFAOYSA-N
MW565.21 g/mol
LogP6.52
Rot. Bonds7

About 2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride

2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride (PubChem CID 69226910) has the molecular formula C29H33ClN6S2 and a molecular weight of 565.21 g/mol. Its IUPAC name is 2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride.

Molecular Properties

Compound Name2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride
PubChem CID69226910
Molecular FormulaC29H33ClN6S2
Molecular Weight565.21 g/mol
Exact Mass564.19
IUPAC Name2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride
SMILESCCc1nc2ccc3c(c2s1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3.Cl
InChIInChI=1S/C29H32N6S2.ClH/c1-4-26-31-25-12-10-20-13-16-35(17-14-21(20)27(25)37-26)15-6-18-36-29-33-32-28(34(29)3)23-7-5-8-24-22(23)11-9-19(2)30-24;/h5,7-12H,4,6,13-18H2,1-3H3;1H
InChIKeyUNFMQNFAGLCLHW-UHFFFAOYSA-N
XLogP6.52
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.21
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride 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 2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride?
The IUPAC name of 2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride (CID 69226910) is 2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride.
What is the SMILES notation for 2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride?
The canonical SMILES for 2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride is CCc1nc2ccc3c(c2s1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3.Cl.
What is the InChIKey of 2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride?
The InChIKey is UNFMQNFAGLCLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6S2.ClH/c1-4-26-31-25-12-10-20-13-16-35(17-14-21(20)27(25)37-26)15-6-18-36-29-33-32-28(34(29)3)23-7-5-8-24-22(23)11-9-19(2)30-24;/h5,7-12H,4,6,13-18H2,1-3H3;1H.
What are the key properties of 2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride?
2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride has a molecular weight of 565.21 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine;hydrochloride is sourced from PubChem (CID 69226910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).