4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole

C23H24N4OS — CID 123614331

IUPAC4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole
SMILESCc1ccc(-c2sc(-c3cccnc3)nc2C)[nH]c2c([nH]1)CCC/C2=C\C1CO1
InChIInChI=1S/C23H24N4OS/c1-14-8-9-20(22-15(2)26-23(29-22)17-6-4-10-24-12-17)27-21-16(11-18-13-28-18)5-3-7-19(21)25-14/h4,6,8-12,18,25,27H,3,5,7,13H2,1-2H3/b14-8-,16-11+,20-9-
InChIKeyFZWQAIURHUISEM-KURCFMEISA-N
MW404.54 g/mol
LogP5.39
Rot. Bonds3

About 4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole

4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole (PubChem CID 123614331) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole
PubChem CID123614331
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole
SMILESCc1ccc(-c2sc(-c3cccnc3)nc2C)[nH]c2c([nH]1)CCC/C2=C\C1CO1
InChIInChI=1S/C23H24N4OS/c1-14-8-9-20(22-15(2)26-23(29-22)17-6-4-10-24-12-17)27-21-16(11-18-13-28-18)5-3-7-19(21)25-14/h4,6,8-12,18,25,27H,3,5,7,13H2,1-2H3/b14-8-,16-11+,20-9-
InChIKeyFZWQAIURHUISEM-KURCFMEISA-N
XLogP5.39
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole (CID 123614331) is 4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole is Cc1ccc(-c2sc(-c3cccnc3)nc2C)[nH]c2c([nH]1)CCC/C2=C\C1CO1.
What is the InChIKey of 4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole?
The InChIKey is FZWQAIURHUISEM-KURCFMEISA-N. The full InChI is InChI=1S/C23H24N4OS/c1-14-8-9-20(22-15(2)26-23(29-22)17-6-4-10-24-12-17)27-21-16(11-18-13-28-18)5-3-7-19(21)25-14/h4,6,8-12,18,25,27H,3,5,7,13H2,1-2H3/b14-8-,16-11+,20-9-.
What are the key properties of 4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole?
4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole has a molecular weight of 404.54 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(7E)-2-methyl-7-(oxiran-2-ylmethylidene)-6,8,9,10-tetrahydro-1H-1,6-benzodiazocin-5-yl]-2-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 123614331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).