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

C27H31N3OS — CID 155534312

IUPAC2-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCCN2CCC(Cc3ccccc3)CC2)nc2c1sc1ccccc12
InChIInChI=1S/C27H31N3OS/c31-27-26-25(22-11-6-7-12-23(22)32-26)28-24(29-27)13-5-2-8-16-30-17-14-21(15-18-30)19-20-9-3-1-4-10-20/h1,3-4,6-7,9-12,21H,2,5,8,13-19H2,(H,28,29,31)
InChIKeyZDFFFXPKXNTHTO-UHFFFAOYSA-N
MW445.63 g/mol
LogP5.81
Rot. Bonds8

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

2-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 155534312) has the molecular formula C27H31N3OS and a molecular weight of 445.63 g/mol. Its IUPAC name is 2-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID155534312
Molecular FormulaC27H31N3OS
Molecular Weight445.63 g/mol
Exact Mass445.22
IUPAC Name2-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCCN2CCC(Cc3ccccc3)CC2)nc2c1sc1ccccc12
InChIInChI=1S/C27H31N3OS/c31-27-26-25(22-11-6-7-12-23(22)32-26)28-24(29-27)13-5-2-8-16-30-17-14-21(15-18-30)19-20-9-3-1-4-10-20/h1,3-4,6-7,9-12,21H,2,5,8,13-19H2,(H,28,29,31)
InChIKeyZDFFFXPKXNTHTO-UHFFFAOYSA-N
XLogP5.81
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 155534312) is 2-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CCCCCN2CCC(Cc3ccccc3)CC2)nc2c1sc1ccccc12.
What is the InChIKey of 2-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is ZDFFFXPKXNTHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3OS/c31-27-26-25(22-11-6-7-12-23(22)32-26)28-24(29-27)13-5-2-8-16-30-17-14-21(15-18-30)19-20-9-3-1-4-10-20/h1,3-4,6-7,9-12,21H,2,5,8,13-19H2,(H,28,29,31).
What are the key properties of 2-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 445.63 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155534312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).