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

C26H30N4S — CID 135932151

IUPAC2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCN[C@@H](CCCCc2ccccc2)C1
InChIInChI=1S/C26H30N4S/c1-19-17-22-25(28-23-13-7-8-14-24(23)29-26(22)31-19)30-16-15-27-21(18-30)12-6-5-11-20-9-3-2-4-10-20/h2-4,7-10,13-14,17,21,27,29H,5-6,11-12,15-16,18H2,1H3/t21-/m0/s1
InChIKeyOXDLQUVXHIZRLD-NRFANRHFSA-N
MW430.62 g/mol
LogP5.88
Rot. Bonds5

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

2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 135932151) has the molecular formula C26H30N4S and a molecular weight of 430.62 g/mol. Its IUPAC name is 2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID135932151
Molecular FormulaC26H30N4S
Molecular Weight430.62 g/mol
Exact Mass430.22
IUPAC Name2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCN[C@@H](CCCCc2ccccc2)C1
InChIInChI=1S/C26H30N4S/c1-19-17-22-25(28-23-13-7-8-14-24(23)29-26(22)31-19)30-16-15-27-21(18-30)12-6-5-11-20-9-3-2-4-10-20/h2-4,7-10,13-14,17,21,27,29H,5-6,11-12,15-16,18H2,1H3/t21-/m0/s1
InChIKeyOXDLQUVXHIZRLD-NRFANRHFSA-N
XLogP5.88
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine (CID 135932151) is 2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine is Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN[C@@H](CCCCc2ccccc2)C1.
What is the InChIKey of 2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is OXDLQUVXHIZRLD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N4S/c1-19-17-22-25(28-23-13-7-8-14-24(23)29-26(22)31-19)30-16-15-27-21(18-30)12-6-5-11-20-9-3-2-4-10-20/h2-4,7-10,13-14,17,21,27,29H,5-6,11-12,15-16,18H2,1H3/t21-/m0/s1.
What are the key properties of 2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 430.62 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135932151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).