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

C27H26N4S — CID 135932039

IUPAC2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCNC(Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C27H26N4S/c1-18-14-23-26(29-24-8-4-5-9-25(24)30-27(23)32-18)31-13-12-28-22(17-31)16-19-10-11-20-6-2-3-7-21(20)15-19/h2-11,14-15,22,28,30H,12-13,16-17H2,1H3
InChIKeyDJKNGVWAZBTYHG-UHFFFAOYSA-N
MW438.60 g/mol
LogP5.86
Rot. Bonds2

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

2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 135932039) has the molecular formula C27H26N4S and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID135932039
Molecular FormulaC27H26N4S
Molecular Weight438.60 g/mol
Exact Mass438.19
IUPAC Name2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCNC(Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C27H26N4S/c1-18-14-23-26(29-24-8-4-5-9-25(24)30-27(23)32-18)31-13-12-28-22(17-31)16-19-10-11-20-6-2-3-7-21(20)15-19/h2-11,14-15,22,28,30H,12-13,16-17H2,1H3
InChIKeyDJKNGVWAZBTYHG-UHFFFAOYSA-N
XLogP5.86
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S)-3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932117
4-[(3S)-3-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932136
2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932151
2-methyl-4-[(3S)-3-(2-pyridin-2-ylethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932137
2-[4-(8-fluoro-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]ethanol
CID 69215018
2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135409492
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide
CID 173063339
8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 10317297
8-fluoro-4-[3-(3-methoxypropyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69211771
1-[(2S)-6-chloro-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]propan-2-ol
CID 136642384
2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride
CID 173174456
9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 58860620

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine (CID 135932039) is 2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine is Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNC(Cc2ccc3ccccc3c2)C1.
What is the InChIKey of 2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is DJKNGVWAZBTYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4S/c1-18-14-23-26(29-24-8-4-5-9-25(24)30-27(23)32-18)31-13-12-28-22(17-31)16-19-10-11-20-6-2-3-7-21(20)15-19/h2-11,14-15,22,28,30H,12-13,16-17H2,1H3.
What are the key properties of 2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 438.60 g/mol, XLogP of 5.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135932039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).