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

C18H20N4O2S — CID 3067217

IUPAC10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
SMILESCN1CCN(CC(=O)N2c3ccccc3NC(=O)c3cscc32)CC1
InChIInChI=1S/C18H20N4O2S/c1-20-6-8-21(9-7-20)10-17(23)22-15-5-3-2-4-14(15)19-18(24)13-11-25-12-16(13)22/h2-5,11-12H,6-10H2,1H3,(H,19,24)
InChIKeySZSCWPDMHVMTEX-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.23
Rot. Bonds2

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

10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one (PubChem CID 3067217) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
PubChem CID3067217
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
SMILESCN1CCN(CC(=O)N2c3ccccc3NC(=O)c3cscc32)CC1
InChIInChI=1S/C18H20N4O2S/c1-20-6-8-21(9-7-20)10-17(23)22-15-5-3-2-4-14(15)19-18(24)13-11-25-12-16(13)22/h2-5,11-12H,6-10H2,1H3,(H,19,24)
InChIKeySZSCWPDMHVMTEX-UHFFFAOYSA-N
XLogP2.23
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
The IUPAC name of 10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one (CID 3067217) is 10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
The canonical SMILES for 10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one is CN1CCN(CC(=O)N2c3ccccc3NC(=O)c3cscc32)CC1.
What is the InChIKey of 10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
The InChIKey is SZSCWPDMHVMTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-20-6-8-21(9-7-20)10-17(23)22-15-5-3-2-4-14(15)19-18(24)13-11-25-12-16(13)22/h2-5,11-12H,6-10H2,1H3,(H,19,24).
What are the key properties of 10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one has a molecular weight of 356.45 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 3067217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).