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

C19H25ClN4O2S — CID 42536335

IUPAC2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1c(N2CCN(C(=O)CCCCl)CC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H25ClN4O2S/c1-22-18(26)16-13-5-2-3-6-14(13)27-17(16)21-19(22)24-11-9-23(10-12-24)15(25)7-4-8-20/h2-12H2,1H3
InChIKeyCRYWMSDWPYQUNE-UHFFFAOYSA-N
MW408.96 g/mol
LogP2.54
Rot. Bonds4

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

2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 42536335) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID42536335
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1c(N2CCN(C(=O)CCCCl)CC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H25ClN4O2S/c1-22-18(26)16-13-5-2-3-6-14(13)27-17(16)21-19(22)24-11-9-23(10-12-24)15(25)7-4-8-20/h2-12H2,1H3
InChIKeyCRYWMSDWPYQUNE-UHFFFAOYSA-N
XLogP2.54
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-butyl-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42534140
3-(2-methylpropyl)-2-(4-propanoylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42533979
2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29134139
11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 40907857
2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42581355
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
1-[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]butan-1-one
CID 42803411
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2481736
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55451054
3-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4810249
2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2577703

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 42536335) is 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cn1c(N2CCN(C(=O)CCCCl)CC2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is CRYWMSDWPYQUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-22-18(26)16-13-5-2-3-6-14(13)27-17(16)21-19(22)24-11-9-23(10-12-24)15(25)7-4-8-20/h2-12H2,1H3.
What are the key properties of 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 408.96 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42536335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).