1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine]

C23H24ClN5S — CID 46213797

IUPAC1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine]
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2N2CCC3(CC2)SCc2ccccc23)C1
InChIInChI=1S/C23H24ClN5S/c1-27-13-17-12-18(24)6-7-20(17)29-21(14-27)25-26-22(29)28-10-8-23(9-11-28)19-5-3-2-4-16(19)15-30-23/h2-7,12H,8-11,13-15H2,1H3
InChIKeyNYVBKFPUZISLLM-UHFFFAOYSA-N
MW438.00 g/mol
LogP4.61
Rot. Bonds1

About 1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine]

1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine] (PubChem CID 46213797) has the molecular formula C23H24ClN5S and a molecular weight of 438.00 g/mol. Its IUPAC name is 1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine].

Molecular Properties

Compound Name1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine]
PubChem CID46213797
Molecular FormulaC23H24ClN5S
Molecular Weight438.00 g/mol
Exact Mass437.14
IUPAC Name1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine]
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2N2CCC3(CC2)SCc2ccccc23)C1
InChIInChI=1S/C23H24ClN5S/c1-27-13-17-12-18(24)6-7-20(17)29-21(14-27)25-26-22(29)28-10-8-23(9-11-28)19-5-3-2-4-16(19)15-30-23/h2-7,12H,8-11,13-15H2,1H3
InChIKeyNYVBKFPUZISLLM-UHFFFAOYSA-N
XLogP4.61
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.00
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine]?
The IUPAC name of 1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine] (CID 46213797) is 1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine].
What is the SMILES notation for 1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine]?
The canonical SMILES for 1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine] is CN1Cc2cc(Cl)ccc2-n2c(nnc2N2CCC3(CC2)SCc2ccccc23)C1.
What is the InChIKey of 1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine]?
The InChIKey is NYVBKFPUZISLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5S/c1-27-13-17-12-18(24)6-7-20(17)29-21(14-27)25-26-22(29)28-10-8-23(9-11-28)19-5-3-2-4-16(19)15-30-23/h2-7,12H,8-11,13-15H2,1H3.
What are the key properties of 1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine]?
1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine] has a molecular weight of 438.00 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)spiro[1H-2-benzothiophene-3,4'-piperidine] is sourced from PubChem (CID 46213797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).