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

C27H32N4S — CID 135932152

IUPAC2-methyl-4-[(3S)-4-methyl-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)[C@@H](CCCCc2ccccc2)C1
InChIInChI=1S/C27H32N4S/c1-20-18-23-26(28-24-14-8-9-15-25(24)29-27(23)32-20)31-17-16-30(2)22(19-31)13-7-6-12-21-10-4-3-5-11-21/h3-5,8-11,14-15,18,22,29H,6-7,12-13,16-17,19H2,1-2H3/t22-/m0/s1
InChIKeyLTHKAOMSIDMPSG-QFIPXVFZSA-N
MW444.65 g/mol
LogP6.22
Rot. Bonds5

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

2-methyl-4-[(3S)-4-methyl-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 135932152) has the molecular formula C27H32N4S and a molecular weight of 444.65 g/mol. Its IUPAC name is 2-methyl-4-[(3S)-4-methyl-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-methyl-4-[(3S)-4-methyl-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID135932152
Molecular FormulaC27H32N4S
Molecular Weight444.65 g/mol
Exact Mass444.23
IUPAC Name2-methyl-4-[(3S)-4-methyl-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)[C@@H](CCCCc2ccccc2)C1
InChIInChI=1S/C27H32N4S/c1-20-18-23-26(28-24-14-8-9-15-25(24)29-27(23)32-20)31-17-16-30(2)22(19-31)13-7-6-12-21-10-4-3-5-11-21/h3-5,8-11,14-15,18,22,29H,6-7,12-13,16-17,19H2,1-2H3/t22-/m0/s1
InChIKeyLTHKAOMSIDMPSG-QFIPXVFZSA-N
XLogP6.22
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3S)-4-methyl-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 2-methyl-4-[(3S)-4-methyl-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine (CID 135932152) is 2-methyl-4-[(3S)-4-methyl-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 2-methyl-4-[(3S)-4-methyl-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 2-methyl-4-[(3S)-4-methyl-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine is Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)[C@@H](CCCCc2ccccc2)C1.
What is the InChIKey of 2-methyl-4-[(3S)-4-methyl-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is LTHKAOMSIDMPSG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N4S/c1-20-18-23-26(28-24-14-8-9-15-25(24)29-27(23)32-20)31-17-16-30(2)22(19-31)13-7-6-12-21-10-4-3-5-11-21/h3-5,8-11,14-15,18,22,29H,6-7,12-13,16-17,19H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-methyl-4-[(3S)-4-methyl-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine?
2-methyl-4-[(3S)-4-methyl-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 444.65 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3S)-4-methyl-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135932152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).