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

C21H28N4OS — CID 135525306

IUPAC4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCOCC[C@H]1CN(C2=Nc3ccccc3Nc3sc(C)cc32)CCN1C
InChIInChI=1S/C21H28N4OS/c1-4-26-12-9-16-14-25(11-10-24(16)3)20-17-13-15(2)27-21(17)23-19-8-6-5-7-18(19)22-20/h5-8,13,16,23H,4,9-12,14H2,1-3H3/t16-/m0/s1
InChIKeyIJGHZJGCNSTLEO-INIZCTEOSA-N
MW384.55 g/mol
LogP4.23
Rot. Bonds4

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

4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 135525306) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID135525306
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCOCC[C@H]1CN(C2=Nc3ccccc3Nc3sc(C)cc32)CCN1C
InChIInChI=1S/C21H28N4OS/c1-4-26-12-9-16-14-25(11-10-24(16)3)20-17-13-15(2)27-21(17)23-19-8-6-5-7-18(19)22-20/h5-8,13,16,23H,4,9-12,14H2,1-3H3/t16-/m0/s1
InChIKeyIJGHZJGCNSTLEO-INIZCTEOSA-N
XLogP4.23
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine (CID 135525306) is 4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine is CCOCC[C@H]1CN(C2=Nc3ccccc3Nc3sc(C)cc32)CCN1C.
What is the InChIKey of 4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is IJGHZJGCNSTLEO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-4-26-12-9-16-14-25(11-10-24(16)3)20-17-13-15(2)27-21(17)23-19-8-6-5-7-18(19)22-20/h5-8,13,16,23H,4,9-12,14H2,1-3H3/t16-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 384.55 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135525306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).