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

C25H30N4O2S — CID 39567431

IUPAC2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1)c1ccccc1
InChIInChI=1S/C25H30N4O2S/c1-25(2,17-8-4-3-5-9-17)24(31)29-14-12-28(13-15-29)16-20-26-22(30)21-18-10-6-7-11-19(18)32-23(21)27-20/h3-5,8-9H,6-7,10-16H2,1-2H3,(H,26,27,30)
InChIKeyPXHXQKPSMIGXGO-UHFFFAOYSA-N
MW450.61 g/mol
LogP3.49
Rot. Bonds4

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

2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 39567431) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID39567431
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1)c1ccccc1
InChIInChI=1S/C25H30N4O2S/c1-25(2,17-8-4-3-5-9-17)24(31)29-14-12-28(13-15-29)16-20-26-22(30)21-18-10-6-7-11-19(18)32-23(21)27-20/h3-5,8-9H,6-7,10-16H2,1-2H3,(H,26,27,30)
InChIKeyPXHXQKPSMIGXGO-UHFFFAOYSA-N
XLogP3.49
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(2-methyl-2-phenylpropanoyl)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-(2-amino-2-methylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;dihydrochloride
CID 119854061
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-oxo-2-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-[4-(2-phenylpropan-2-yl)-1,3-thiazol-2-yl]acetamide
CID 166375497
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-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27794218
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-(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
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-(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-[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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methyl-2-phenylpropanoyl)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-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 39567431) is 2-[[4-(2-methyl-2-phenylpropanoyl)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-methyl-2-phenylpropanoyl)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-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1)c1ccccc1.
What is the InChIKey of 2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PXHXQKPSMIGXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-25(2,17-8-4-3-5-9-17)24(31)29-14-12-28(13-15-29)16-20-26-22(30)21-18-10-6-7-11-19(18)32-23(21)27-20/h3-5,8-9H,6-7,10-16H2,1-2H3,(H,26,27,30).
What are the key properties of 2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 450.61 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 39567431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).