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

C22H24ClN5S — CID 15651081

IUPAC5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCN1CCN(Cc2nnc3n2-c2ccccc2SC(c2ccccc2Cl)C3)CC1
InChIInChI=1S/C22H24ClN5S/c1-26-10-12-27(13-11-26)15-22-25-24-21-14-20(16-6-2-3-7-17(16)23)29-19-9-5-4-8-18(19)28(21)22/h2-9,20H,10-15H2,1H3
InChIKeyRNLTZZMLTMWASL-UHFFFAOYSA-N
MW425.99 g/mol
LogP4.06
Rot. Bonds3

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

5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (PubChem CID 15651081) has the molecular formula C22H24ClN5S and a molecular weight of 425.99 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
PubChem CID15651081
Molecular FormulaC22H24ClN5S
Molecular Weight425.99 g/mol
Exact Mass425.14
IUPAC Name5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCN1CCN(Cc2nnc3n2-c2ccccc2SC(c2ccccc2Cl)C3)CC1
InChIInChI=1S/C22H24ClN5S/c1-26-10-12-27(13-11-26)15-22-25-24-21-14-20(16-6-2-3-7-17(16)23)29-19-9-5-4-8-18(19)28(21)22/h2-9,20H,10-15H2,1H3
InChIKeyRNLTZZMLTMWASL-UHFFFAOYSA-N
XLogP4.06
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.99
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The IUPAC name of 5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (CID 15651081) is 5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.
What is the SMILES notation for 5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The canonical SMILES for 5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is CN1CCN(Cc2nnc3n2-c2ccccc2SC(c2ccccc2Cl)C3)CC1.
What is the InChIKey of 5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The InChIKey is RNLTZZMLTMWASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5S/c1-26-10-12-27(13-11-26)15-22-25-24-21-14-20(16-6-2-3-7-17(16)23)29-19-9-5-4-8-18(19)28(21)22/h2-9,20H,10-15H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine has a molecular weight of 425.99 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is sourced from PubChem (CID 15651081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).