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

C16H22N4OS — CID 73326982

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN1CCN(CC2=NC(=O)C3C(=N2)SC2=C3CCCC2)CC1
InChIInChI=1S/C16H22N4OS/c1-19-6-8-20(9-7-19)10-13-17-15(21)14-11-4-2-3-5-12(11)22-16(14)18-13/h14H,2-10H2,1H3
InChIKeyWJHCEFXUCUPOEG-UHFFFAOYSA-N
MW318.45 g/mol
LogP1.76
Rot. Bonds2

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

2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 73326982) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID73326982
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN1CCN(CC2=NC(=O)C3C(=N2)SC2=C3CCCC2)CC1
InChIInChI=1S/C16H22N4OS/c1-19-6-8-20(9-7-19)10-13-17-15(21)14-11-4-2-3-5-12(11)22-16(14)18-13/h14H,2-10H2,1H3
InChIKeyWJHCEFXUCUPOEG-UHFFFAOYSA-N
XLogP1.76
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione
CID 74562618
5,6-dimethyl-2-(sulfanylmethyl)-4aH-thieno[2,3-d]pyrimidin-4-one
CID 78272115
1,4-dimethylpiperazine;1-ethyl-4-methylpiperazine
CID 160568928
2-[(4-methylpiperazin-1-yl)methyl]cyclohexan-1-one
CID 62615095
CID 162466110
CID 162466110
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
4-[2-(4-methylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 66965939
3-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-amine
CID 117188547
5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397847
N-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 91373409
1-ethyl-4-[2-(4-methylpiperazin-1-yl)ethyl]piperazine
CID 82084531
butane;1-ethyl-4-methylpiperazine
CID 143179774

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 73326982) is 2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one is CN1CCN(CC2=NC(=O)C3C(=N2)SC2=C3CCCC2)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is WJHCEFXUCUPOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-19-6-8-20(9-7-19)10-13-17-15(21)14-11-4-2-3-5-12(11)22-16(14)18-13/h14H,2-10H2,1H3.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 318.45 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 73326982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).