2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H24FN5O3S — CID 167789290

IUPAC2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(c1cc(-c2cccc(F)c2)no1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C25H24FN5O3S/c26-16-5-3-4-15(12-16)18-13-19(34-29-18)25(33)31-10-8-30(9-11-31)14-21-27-23(32)22-17-6-1-2-7-20(17)35-24(22)28-21/h3-5,12-13H,1-2,6-11,14H2,(H,27,28,32)
InChIKeyJNBHWWPIGYUTEW-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.62
Rot. Bonds4

About 2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 167789290) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID167789290
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(c1cc(-c2cccc(F)c2)no1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C25H24FN5O3S/c26-16-5-3-4-15(12-16)18-13-19(34-29-18)25(33)31-10-8-30(9-11-31)14-21-27-23(32)22-17-6-1-2-7-20(17)35-24(22)28-21/h3-5,12-13H,1-2,6-11,14H2,(H,27,28,32)
InChIKeyJNBHWWPIGYUTEW-UHFFFAOYSA-N
XLogP3.62
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620877
2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620865
2-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9419025
2-[[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 166189192
2-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27794239
2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27794218
2-[[4-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26308891
2-[[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620887
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620828
2-[[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30843514
10-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16618271
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39567431

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 167789290) is 2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(c1cc(-c2cccc(F)c2)no1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.
What is the InChIKey of 2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JNBHWWPIGYUTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c26-16-5-3-4-15(12-16)18-13-19(34-29-18)25(33)31-10-8-30(9-11-31)14-21-27-23(32)22-17-6-1-2-7-20(17)35-24(22)28-21/h3-5,12-13H,1-2,6-11,14H2,(H,27,28,32).
What are the key properties of 2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 493.56 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(3-fluorophenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167789290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).