4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine

C24H26N4S — CID 136506598

IUPAC4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCC1C(CCc2ccccc2)NCCN1C1=Nc2ccccc2Nc2sccc21
InChIInChI=1S/C24H26N4S/c1-17-20(12-11-18-7-3-2-4-8-18)25-14-15-28(17)23-19-13-16-29-24(19)27-22-10-6-5-9-21(22)26-23/h2-10,13,16-17,20,25,27H,11-12,14-15H2,1H3
InChIKeyQYJUNVQSFRTDPK-UHFFFAOYSA-N
MW402.57 g/mol
LogP5.18
Rot. Bonds3

About 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine

4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 136506598) has the molecular formula C24H26N4S and a molecular weight of 402.57 g/mol. Its IUPAC name is 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID136506598
Molecular FormulaC24H26N4S
Molecular Weight402.57 g/mol
Exact Mass402.19
IUPAC Name4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCC1C(CCc2ccccc2)NCCN1C1=Nc2ccccc2Nc2sccc21
InChIInChI=1S/C24H26N4S/c1-17-20(12-11-18-7-3-2-4-8-18)25-14-15-28(17)23-19-13-16-29-24(19)27-22-10-6-5-9-21(22)26-23/h2-10,13,16-17,20,25,27H,11-12,14-15H2,1H3
InChIKeyQYJUNVQSFRTDPK-UHFFFAOYSA-N
XLogP5.18
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.57
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine
CID 90794479
2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride
CID 173174456
2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932151
9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 58860620
2,2-dimethyl-4-[4-(10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]butanoic acid
CID 135523896
8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210687
2-methyl-4-[(3S)-3-(2-pyridin-2-ylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932137
4-(4-methylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine
CID 3045973
4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932117
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
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-[(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 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine (CID 136506598) is 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine is CC1C(CCc2ccccc2)NCCN1C1=Nc2ccccc2Nc2sccc21.
What is the InChIKey of 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is QYJUNVQSFRTDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4S/c1-17-20(12-11-18-7-3-2-4-8-18)25-14-15-28(17)23-19-13-16-29-24(19)27-22-10-6-5-9-21(22)26-23/h2-10,13,16-17,20,25,27H,11-12,14-15H2,1H3.
What are the key properties of 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 402.57 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 136506598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).