3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione

C21H24N4O3S — CID 78260907

IUPAC3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCCCN1C(=O)N=C2C=CSC2C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24N4O3S/c26-18(24-13-11-23(12-14-24)16-6-2-1-3-7-16)8-4-5-10-25-20(27)19-17(9-15-29-19)22-21(25)28/h1-3,6-7,9,15,19H,4-5,8,10-14H2
InChIKeyOMULLLCVPADRGN-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.54
Rot. Bonds6

About 3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione

3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 78260907) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID78260907
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCCCN1C(=O)N=C2C=CSC2C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24N4O3S/c26-18(24-13-11-23(12-14-24)16-6-2-1-3-7-16)8-4-5-10-25-20(27)19-17(9-15-29-19)22-21(25)28/h1-3,6-7,9,15,19H,4-5,8,10-14H2
InChIKeyOMULLLCVPADRGN-UHFFFAOYSA-N
XLogP2.54
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
CID 78356622
3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
CID 78348062
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione
CID 74531825
7-amino-1-(4-phenylpiperazin-1-yl)heptan-1-one;dihydrochloride
CID 119826823
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]quinazolin-4-one
CID 4904361
methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78313128
(5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6074043
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride
CID 119860823
1-(4-phenylpiperazin-1-yl)hex-5-yn-1-one
CID 138529966

Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione (CID 78260907) is 3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione is O=C(CCCCN1C(=O)N=C2C=CSC2C1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is OMULLLCVPADRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c26-18(24-13-11-23(12-14-24)16-6-2-1-3-7-16)8-4-5-10-25-20(27)19-17(9-15-29-19)22-21(25)28/h1-3,6-7,9,15,19H,4-5,8,10-14H2.
What are the key properties of 3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 412.52 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 78260907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).