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

C23H28N6O2S — CID 11539722

IUPAC2-ethyl-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-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(-c2ocnc2C)n1C)CC3
InChIInChI=1S/C23H28N6O2S/c1-4-20-25-18-12-16-6-9-29(10-7-17(16)13-19(18)31-20)8-5-11-32-23-27-26-22(28(23)3)21-15(2)24-14-30-21/h12-14H,4-11H2,1-3H3
InChIKeyUALAMQRWRIVLLQ-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.07
Rot. Bonds7

About 2-ethyl-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-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-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (PubChem CID 11539722) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-ethyl-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-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-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
PubChem CID11539722
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name2-ethyl-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-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(-c2ocnc2C)n1C)CC3
InChIInChI=1S/C23H28N6O2S/c1-4-20-25-18-12-16-6-9-29(10-7-17(16)13-19(18)31-20)8-5-11-32-23-27-26-22(28(23)3)21-15(2)24-14-30-21/h12-14H,4-11H2,1-3H3
InChIKeyUALAMQRWRIVLLQ-UHFFFAOYSA-N
XLogP4.07
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-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-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine (CID 11539722) is 2-ethyl-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-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-(4-methyl-1,3-oxazol-5-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-(4-methyl-1,3-oxazol-5-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(-c2ocnc2C)n1C)CC3.
What is the InChIKey of 2-ethyl-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-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 UALAMQRWRIVLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-4-20-25-18-12-16-6-9-29(10-7-17(16)13-19(18)31-20)8-5-11-32-23-27-26-22(28(23)3)21-15(2)24-14-30-21/h12-14H,4-11H2,1-3H3.
What are the key properties of 2-ethyl-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-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-(4-methyl-1,3-oxazol-5-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 452.58 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-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 11539722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).