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

C25H30N4O3S — CID 112792208

IUPAC2-[[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(OCC(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c(C)c1
InChIInChI=1S/C25H30N4O3S/c1-16-7-8-19(17(2)13-16)32-15-22(30)29-11-9-28(10-12-29)14-21-26-24(31)23-18-5-3-4-6-20(18)33-25(23)27-21/h7-8,13H,3-6,9-12,14-15H2,1-2H3,(H,26,27,31)
InChIKeySNEBNATXZNEASQ-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.20
Rot. Bonds5

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

2-[[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 112792208) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-[[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID112792208
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name2-[[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(OCC(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c(C)c1
InChIInChI=1S/C25H30N4O3S/c1-16-7-8-19(17(2)13-16)32-15-22(30)29-11-9-28(10-12-29)14-21-26-24(31)23-18-5-3-4-6-20(18)33-25(23)27-21/h7-8,13H,3-6,9-12,14-15H2,1-2H3,(H,26,27,31)
InChIKeySNEBNATXZNEASQ-UHFFFAOYSA-N
XLogP3.20
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(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-[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-[2-(3-methylphenoxy)propanoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112792204
2-[[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39731535
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-(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-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9419051
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
N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide
CID 134036488
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8582965

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 112792208) is 2-[[4-[2-(2,4-dimethylphenoxy)acetyl]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-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(OCC(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c(C)c1.
What is the InChIKey of 2-[[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SNEBNATXZNEASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-16-7-8-19(17(2)13-16)32-15-22(30)29-11-9-28(10-12-29)14-21-26-24(31)23-18-5-3-4-6-20(18)33-25(23)27-21/h7-8,13H,3-6,9-12,14-15H2,1-2H3,(H,26,27,31).
What are the key properties of 2-[[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 466.61 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 112792208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).