3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione

C22H25FN4O3S — CID 78356622

IUPAC3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCCCCN1C(=O)N=C2C=CSC2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN4O3S/c23-16-5-7-17(8-6-16)25-11-13-26(14-12-25)19(28)4-2-1-3-10-27-21(29)20-18(9-15-31-20)24-22(27)30/h5-9,15,20H,1-4,10-14H2
InChIKeyFKVWFDLZNXWNLL-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.07
Rot. Bonds7

About 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione

3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 78356622) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID78356622
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Name3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCCCCN1C(=O)N=C2C=CSC2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN4O3S/c23-16-5-7-17(8-6-16)25-11-13-26(14-12-25)19(28)4-2-1-3-10-27-21(29)20-18(9-15-31-20)24-22(27)30/h5-9,15,20H,1-4,10-14H2
InChIKeyFKVWFDLZNXWNLL-UHFFFAOYSA-N
XLogP3.07
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
CID 78260907
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CID 78348062
6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one
CID 78346637
(1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98177188
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CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione
CID 74531825
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 171989374
2-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 87029948
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione (CID 78356622) is 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione is O=C(CCCCCN1C(=O)N=C2C=CSC2C1=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is FKVWFDLZNXWNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c23-16-5-7-17(8-6-16)25-11-13-26(14-12-25)19(28)4-2-1-3-10-27-21(29)20-18(9-15-31-20)24-22(27)30/h5-9,15,20H,1-4,10-14H2.
What are the key properties of 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 444.53 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 78356622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).