7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H21FN4O3S — CID 112798970

IUPAC7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CCN(Cc3cc(F)cc4c3OCOC4)CC2)nc2sccn12
InChIInChI=1S/C20H21FN4O3S/c21-16-7-14(19-15(8-16)12-27-13-28-19)10-23-1-3-24(4-2-23)11-17-9-18(26)25-5-6-29-20(25)22-17/h5-9H,1-4,10-13H2
InChIKeyHHIQBSKJURICDK-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.08
Rot. Bonds4

About 7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 112798970) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID112798970
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CN2CCN(Cc3cc(F)cc4c3OCOC4)CC2)nc2sccn12
InChIInChI=1S/C20H21FN4O3S/c21-16-7-14(19-15(8-16)12-27-13-28-19)10-23-1-3-24(4-2-23)11-17-9-18(26)25-5-6-29-20(25)22-17/h5-9H,1-4,10-13H2
InChIKeyHHIQBSKJURICDK-UHFFFAOYSA-N
XLogP2.08
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6464319
7-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17382749
7-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42939448
7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55685953
7-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112798840
7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 18137944
7-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 79410044
7-[[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 120902561
7-[(4-aminopiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119908074
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)piperazine
CID 17482114
7-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51245920
7-[[4-[(7-methoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112798896

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 112798970) is 7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CN2CCN(Cc3cc(F)cc4c3OCOC4)CC2)nc2sccn12.
What is the InChIKey of 7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HHIQBSKJURICDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c21-16-7-14(19-15(8-16)12-27-13-28-19)10-23-1-3-24(4-2-23)11-17-9-18(26)25-5-6-29-20(25)22-17/h5-9H,1-4,10-13H2.
What are the key properties of 7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 416.48 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 112798970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).