3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol

C18H22N4OS — CID 3045938

IUPAC3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol
SMILESOCCCN1CCN(C2=Nc3ccccc3Nc3cscc32)CC1
InChIInChI=1S/C18H22N4OS/c23-11-3-6-21-7-9-22(10-8-21)18-14-12-24-13-17(14)19-15-4-1-2-5-16(15)20-18/h1-2,4-5,12-13,19,23H,3,6-11H2
InChIKeyWTBGOGYUCIDREC-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.88
Rot. Bonds3

About 3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol

3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol (PubChem CID 3045938) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol
PubChem CID3045938
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol
SMILESOCCCN1CCN(C2=Nc3ccccc3Nc3cscc32)CC1
InChIInChI=1S/C18H22N4OS/c23-11-3-6-21-7-9-22(10-8-21)18-14-12-24-13-17(14)19-15-4-1-2-5-16(15)20-18/h1-2,4-5,12-13,19,23H,3,6-11H2
InChIKeyWTBGOGYUCIDREC-UHFFFAOYSA-N
XLogP2.88
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol (CID 3045938) is 3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol is OCCCN1CCN(C2=Nc3ccccc3Nc3cscc32)CC1.
What is the InChIKey of 3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol?
The InChIKey is WTBGOGYUCIDREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c23-11-3-6-21-7-9-22(10-8-21)18-14-12-24-13-17(14)19-15-4-1-2-5-16(15)20-18/h1-2,4-5,12-13,19,23H,3,6-11H2.
What are the key properties of 3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol?
3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol has a molecular weight of 342.47 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 3045938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).