2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C26H30N4OS — CID 155519045

IUPAC2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCCN2CCN(Cc3ccccc3)CC2)nc2c1sc1ccccc12
InChIInChI=1S/C26H30N4OS/c31-26-25-24(21-11-6-7-12-22(21)32-25)27-23(28-26)13-5-2-8-14-29-15-17-30(18-16-29)19-20-9-3-1-4-10-20/h1,3-4,6-7,9-12H,2,5,8,13-19H2,(H,27,28,31)
InChIKeyAKGAFPAMSJSPPN-UHFFFAOYSA-N
MW446.62 g/mol
LogP4.67
Rot. Bonds8

About 2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 155519045) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID155519045
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC Name2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCCN2CCN(Cc3ccccc3)CC2)nc2c1sc1ccccc12
InChIInChI=1S/C26H30N4OS/c31-26-25-24(21-11-6-7-12-22(21)32-25)27-23(28-26)13-5-2-8-14-29-15-17-30(18-16-29)19-20-9-3-1-4-10-20/h1,3-4,6-7,9-12H,2,5,8,13-19H2,(H,27,28,31)
InChIKeyAKGAFPAMSJSPPN-UHFFFAOYSA-N
XLogP4.67
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 155519045) is 2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CCCCCN2CCN(Cc3ccccc3)CC2)nc2c1sc1ccccc12.
What is the InChIKey of 2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is AKGAFPAMSJSPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS/c31-26-25-24(21-11-6-7-12-22(21)32-25)27-23(28-26)13-5-2-8-14-29-15-17-30(18-16-29)19-20-9-3-1-4-10-20/h1,3-4,6-7,9-12H,2,5,8,13-19H2,(H,27,28,31).
What are the key properties of 2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 446.62 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-benzylpiperazin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155519045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).