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

C22H22N4S — CID 3045931

IUPAC4-(4-benzylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine
SMILESc1ccc(CN2CCN(C3=Nc4ccccc4Nc4ccsc43)CC2)cc1
InChIInChI=1S/C22H22N4S/c1-2-6-17(7-3-1)16-25-11-13-26(14-12-25)22-21-20(10-15-27-21)23-18-8-4-5-9-19(18)24-22/h1-10,15,23H,11-14,16H2
InChIKeyVNXKZYSLYWDJQS-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.70
Rot. Bonds2

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

4-(4-benzylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine (PubChem CID 3045931) has the molecular formula C22H22N4S and a molecular weight of 374.51 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine
PubChem CID3045931
Molecular FormulaC22H22N4S
Molecular Weight374.51 g/mol
Exact Mass374.16
IUPAC Name4-(4-benzylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine
SMILESc1ccc(CN2CCN(C3=Nc4ccccc4Nc4ccsc43)CC2)cc1
InChIInChI=1S/C22H22N4S/c1-2-6-17(7-3-1)16-25-11-13-26(14-12-25)22-21-20(10-15-27-21)23-18-8-4-5-9-19(18)24-22/h1-10,15,23H,11-14,16H2
InChIKeyVNXKZYSLYWDJQS-UHFFFAOYSA-N
XLogP4.70
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine (CID 3045931) is 4-(4-benzylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine is c1ccc(CN2CCN(C3=Nc4ccccc4Nc4ccsc43)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine?
The InChIKey is VNXKZYSLYWDJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4S/c1-2-6-17(7-3-1)16-25-11-13-26(14-12-25)22-21-20(10-15-27-21)23-18-8-4-5-9-19(18)24-22/h1-10,15,23H,11-14,16H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine?
4-(4-benzylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine has a molecular weight of 374.51 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine is sourced from PubChem (CID 3045931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).