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

C25H28N4OS — CID 155532137

IUPAC2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCN2CCN(Cc3ccccc3)CC2)nc2c1sc1ccccc12
InChIInChI=1S/C25H28N4OS/c30-25-24-23(20-10-4-5-11-21(20)31-24)26-22(27-25)12-6-7-13-28-14-16-29(17-15-28)18-19-8-2-1-3-9-19/h1-5,8-11H,6-7,12-18H2,(H,26,27,30)
InChIKeyIZWYRHFYSOFNMK-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.28
Rot. Bonds7

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

2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 155532137) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID155532137
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCN2CCN(Cc3ccccc3)CC2)nc2c1sc1ccccc12
InChIInChI=1S/C25H28N4OS/c30-25-24-23(20-10-4-5-11-21(20)31-24)26-22(27-25)12-6-7-13-28-14-16-29(17-15-28)18-19-8-2-1-3-9-19/h1-5,8-11H,6-7,12-18H2,(H,26,27,30)
InChIKeyIZWYRHFYSOFNMK-UHFFFAOYSA-N
XLogP4.28
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 155532137) is 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CCCCN2CCN(Cc3ccccc3)CC2)nc2c1sc1ccccc12.
What is the InChIKey of 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is IZWYRHFYSOFNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c30-25-24-23(20-10-4-5-11-21(20)31-24)26-22(27-25)12-6-7-13-28-14-16-29(17-15-28)18-19-8-2-1-3-9-19/h1-5,8-11H,6-7,12-18H2,(H,26,27,30).
What are the key properties of 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 432.59 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155532137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).