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

C16H18N4S — CID 3057701

IUPAC5-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3cscc3Nc3ccccc32)CC1
InChIInChI=1S/C16H18N4S/c1-19-6-8-20(9-7-19)16-12-4-2-3-5-13(12)17-14-10-21-11-15(14)18-16/h2-5,10-11,17H,6-9H2,1H3
InChIKeyDNKVNDSHBUYVIX-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.13
Rot. Bonds

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

5-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,4]benzodiazepine (PubChem CID 3057701) has the molecular formula C16H18N4S and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,4]benzodiazepine
PubChem CID3057701
Molecular FormulaC16H18N4S
Molecular Weight298.41 g/mol
Exact Mass298.13
IUPAC Name5-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3cscc3Nc3ccccc32)CC1
InChIInChI=1S/C16H18N4S/c1-19-6-8-20(9-7-19)16-12-4-2-3-5-13(12)17-14-10-21-11-15(14)18-16/h2-5,10-11,17H,6-9H2,1H3
InChIKeyDNKVNDSHBUYVIX-UHFFFAOYSA-N
XLogP3.13
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,4]benzodiazepine?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,4]benzodiazepine (CID 3057701) is 5-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,4]benzodiazepine.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,4]benzodiazepine?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,4]benzodiazepine is CN1CCN(C2=Nc3cscc3Nc3ccccc32)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,4]benzodiazepine?
The InChIKey is DNKVNDSHBUYVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-19-6-8-20(9-7-19)16-12-4-2-3-5-13(12)17-14-10-21-11-15(14)18-16/h2-5,10-11,17H,6-9H2,1H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,4]benzodiazepine?
5-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,4]benzodiazepine has a molecular weight of 298.41 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,4]benzodiazepine is sourced from PubChem (CID 3057701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).