2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride

C23H29Cl2N5OS — CID 173174456

IUPAC2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride
SMILESCc1nc2c(s1)Nc1ccccc1N=C2N1CCN[C@@H](CCc2ccccc2)C1.Cl.Cl.O
InChIInChI=1S/C23H25N5S.2ClH.H2O/c1-16-25-21-22(26-19-9-5-6-10-20(19)27-23(21)29-16)28-14-13-24-18(15-28)12-11-17-7-3-2-4-8-17;;;/h2-10,18,24,27H,11-15H2,1H3;2*1H;1H2/t18-;;;/m0.../s1
InChIKeyWOMLAUWHJQQLOY-LPECGTQYSA-N
MW494.49 g/mol
LogP4.51
Rot. Bonds3

About 2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride

2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride (PubChem CID 173174456) has the molecular formula C23H29Cl2N5OS and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride
PubChem CID173174456
Molecular FormulaC23H29Cl2N5OS
Molecular Weight494.49 g/mol
Exact Mass493.15
IUPAC Name2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride
SMILESCc1nc2c(s1)Nc1ccccc1N=C2N1CCN[C@@H](CCc2ccccc2)C1.Cl.Cl.O
InChIInChI=1S/C23H25N5S.2ClH.H2O/c1-16-25-21-22(26-19-9-5-6-10-20(19)27-23(21)29-16)28-14-13-24-18(15-28)12-11-17-7-3-2-4-8-17;;;/h2-10,18,24,27H,11-15H2,1H3;2*1H;1H2/t18-;;;/m0.../s1
InChIKeyWOMLAUWHJQQLOY-LPECGTQYSA-N
XLogP4.51
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 58860620
2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932151
4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
CID 163879412
2-methyl-4-[(3S)-3-(2-pyridin-2-ylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932137
2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932039
2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
CID 142812354
4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932117
bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride
CID 137194528
4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 136506598
4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
CID 135430685
butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine
CID 11421499
4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932136

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride?
The IUPAC name of 2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride (CID 173174456) is 2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride.
What is the SMILES notation for 2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride?
The canonical SMILES for 2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride is Cc1nc2c(s1)Nc1ccccc1N=C2N1CCN[C@@H](CCc2ccccc2)C1.Cl.Cl.O.
What is the InChIKey of 2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride?
The InChIKey is WOMLAUWHJQQLOY-LPECGTQYSA-N. The full InChI is InChI=1S/C23H25N5S.2ClH.H2O/c1-16-25-21-22(26-19-9-5-6-10-20(19)27-23(21)29-16)28-14-13-24-18(15-28)12-11-17-7-3-2-4-8-17;;;/h2-10,18,24,27H,11-15H2,1H3;2*1H;1H2/t18-;;;/m0.../s1.
What are the key properties of 2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride?
2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride has a molecular weight of 494.49 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride is sourced from PubChem (CID 173174456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).