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

C16H18N4S — CID 22393238

IUPAC2-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCN1CCN(c2cc3c(s2)Nc2ccccc2N=C3)CC1
InChIInChI=1S/C16H18N4S/c1-19-6-8-20(9-7-19)15-10-12-11-17-13-4-2-3-5-14(13)18-16(12)21-15/h2-5,10-11,18H,6-9H2,1H3
InChIKeyQMDZQNGFZLBJBK-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.31
Rot. Bonds1

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

2-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 22393238) has the molecular formula C16H18N4S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID22393238
Molecular FormulaC16H18N4S
Molecular Weight298.41 g/mol
Exact Mass298.13
IUPAC Name2-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCN1CCN(c2cc3c(s2)Nc2ccccc2N=C3)CC1
InChIInChI=1S/C16H18N4S/c1-19-6-8-20(9-7-19)15-10-12-11-17-13-4-2-3-5-14(13)18-16(12)21-15/h2-5,10-11,18H,6-9H2,1H3
InChIKeyQMDZQNGFZLBJBK-UHFFFAOYSA-N
XLogP3.31
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (CID 22393238) is 2-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is CN1CCN(c2cc3c(s2)Nc2ccccc2N=C3)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is QMDZQNGFZLBJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-19-6-8-20(9-7-19)15-10-12-11-17-13-4-2-3-5-14(13)18-16(12)21-15/h2-5,10-11,18H,6-9H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
2-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 298.41 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 22393238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).