2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine

C24H28N6OS — CID 11712044

IUPAC2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccnc2)n1C)CC3
InChIInChI=1S/C24H28N6OS/c1-3-22-26-20-14-17-7-11-30(12-8-18(17)15-21(20)31-22)10-5-13-32-24-28-27-23(29(24)2)19-6-4-9-25-16-19/h4,6,9,14-16H,3,5,7-8,10-13H2,1-2H3
InChIKeyWSSKPYCMFWWDPQ-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.16
Rot. Bonds7

About 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine

2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (PubChem CID 11712044) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.

Molecular Properties

Compound Name2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
PubChem CID11712044
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
SMILESCCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccnc2)n1C)CC3
InChIInChI=1S/C24H28N6OS/c1-3-22-26-20-14-17-7-11-30(12-8-18(17)15-21(20)31-22)10-5-13-32-24-28-27-23(29(24)2)19-6-4-9-25-16-19/h4,6,9,14-16H,3,5,7-8,10-13H2,1-2H3
InChIKeyWSSKPYCMFWWDPQ-UHFFFAOYSA-N
XLogP4.16
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine 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-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The IUPAC name of 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (CID 11712044) is 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine.
What is the SMILES notation for 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The canonical SMILES for 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccnc2)n1C)CC3.
What is the InChIKey of 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
The InChIKey is WSSKPYCMFWWDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-3-22-26-20-14-17-7-11-30(12-8-18(17)15-21(20)31-22)10-5-13-32-24-28-27-23(29(24)2)19-6-4-9-25-16-19/h4,6,9,14-16H,3,5,7-8,10-13H2,1-2H3.
What are the key properties of 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine?
2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine has a molecular weight of 448.60 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine is sourced from PubChem (CID 11712044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).