3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H26N4O3S — CID 16811818

IUPAC3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N4O3S/c27-19(25-13-11-24(12-14-25)16-17-6-2-1-3-7-17)8-4-5-10-26-21(28)20-18(9-15-30-20)23-22(26)29/h1-3,6-7,9,15H,4-5,8,10-14,16H2,(H,23,29)
InChIKeyQZJMTLNEZAXKQT-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.27
Rot. Bonds7

About 3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 16811818) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID16811818
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N4O3S/c27-19(25-13-11-24(12-14-25)16-17-6-2-1-3-7-17)8-4-5-10-26-21(28)20-18(9-15-30-20)23-22(26)29/h1-3,6-7,9,15H,4-5,8,10-14,16H2,(H,23,29)
InChIKeyQZJMTLNEZAXKQT-UHFFFAOYSA-N
XLogP2.27
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 16811812
3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 5192175
3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56686605
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 3575140
ethyl 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanoate
CID 22449763
2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 3365710
3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 22422818
N-[(2-chlorophenyl)methyl]-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
CID 22422840
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-diethoxy-1H-quinazoline-2,4-dione
CID 46369052
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
CID 2135221
1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 78774501
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 3241880

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 16811818) is 3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is QZJMTLNEZAXKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c27-19(25-13-11-24(12-14-25)16-17-6-2-1-3-7-17)8-4-5-10-26-21(28)20-18(9-15-30-20)23-22(26)29/h1-3,6-7,9,15H,4-5,8,10-14,16H2,(H,23,29).
What are the key properties of 3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 426.54 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16811818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).