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

C22H27N3OS — CID 155556806

IUPAC2-[4-(4-benzylpiperidin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCN2CCC(Cc3ccccc3)CC2)nc2ccsc12
InChIInChI=1S/C22H27N3OS/c26-22-21-19(11-15-27-21)23-20(24-22)8-4-5-12-25-13-9-18(10-14-25)16-17-6-2-1-3-7-17/h1-3,6-7,11,15,18H,4-5,8-10,12-14,16H2,(H,23,24,26)
InChIKeyXXNGWRDKZQELRJ-UHFFFAOYSA-N
MW381.55 g/mol
LogP4.26
Rot. Bonds7

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

2-[4-(4-benzylpiperidin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 155556806) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperidin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(4-benzylpiperidin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID155556806
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name2-[4-(4-benzylpiperidin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCN2CCC(Cc3ccccc3)CC2)nc2ccsc12
InChIInChI=1S/C22H27N3OS/c26-22-21-19(11-15-27-21)23-20(24-22)8-4-5-12-25-13-9-18(10-14-25)16-17-6-2-1-3-7-17/h1-3,6-7,11,15,18H,4-5,8-10,12-14,16H2,(H,23,24,26)
InChIKeyXXNGWRDKZQELRJ-UHFFFAOYSA-N
XLogP4.26
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.26
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-[4-(4-benzylpiperidin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 155556806) is 2-[4-(4-benzylpiperidin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(4-benzylpiperidin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(4-benzylpiperidin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CCCCN2CCC(Cc3ccccc3)CC2)nc2ccsc12.
What is the InChIKey of 2-[4-(4-benzylpiperidin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XXNGWRDKZQELRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c26-22-21-19(11-15-27-21)23-20(24-22)8-4-5-12-25-13-9-18(10-14-25)16-17-6-2-1-3-7-17/h1-3,6-7,11,15,18H,4-5,8-10,12-14,16H2,(H,23,24,26).
What are the key properties of 2-[4-(4-benzylpiperidin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[4-(4-benzylpiperidin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 381.55 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperidin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155556806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).