1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine

C22H25N5S — CID 15651078

IUPAC1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCN1CCN(Cc2nnc3n2-c2ccccc2SC(c2ccccc2)C3)CC1
InChIInChI=1S/C22H25N5S/c1-25-11-13-26(14-12-25)16-22-24-23-21-15-20(17-7-3-2-4-8-17)28-19-10-6-5-9-18(19)27(21)22/h2-10,20H,11-16H2,1H3
InChIKeyLRVSLJUMIBQILL-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.40
Rot. Bonds3

About 1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine

1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (PubChem CID 15651078) has the molecular formula C22H25N5S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
PubChem CID15651078
Molecular FormulaC22H25N5S
Molecular Weight391.54 g/mol
Exact Mass391.18
IUPAC Name1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCN1CCN(Cc2nnc3n2-c2ccccc2SC(c2ccccc2)C3)CC1
InChIInChI=1S/C22H25N5S/c1-25-11-13-26(14-12-25)16-22-24-23-21-15-20(17-7-3-2-4-8-17)28-19-10-6-5-9-18(19)27(21)22/h2-10,20H,11-16H2,1H3
InChIKeyLRVSLJUMIBQILL-UHFFFAOYSA-N
XLogP3.40
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The IUPAC name of 1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (CID 15651078) is 1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.
What is the SMILES notation for 1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The canonical SMILES for 1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is CN1CCN(Cc2nnc3n2-c2ccccc2SC(c2ccccc2)C3)CC1.
What is the InChIKey of 1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The InChIKey is LRVSLJUMIBQILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5S/c1-25-11-13-26(14-12-25)16-22-24-23-21-15-20(17-7-3-2-4-8-17)28-19-10-6-5-9-18(19)27(21)22/h2-10,20H,11-16H2,1H3.
What are the key properties of 1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine has a molecular weight of 391.54 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is sourced from PubChem (CID 15651078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).