3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one

C19H24N4O2S2 — CID 9476800

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCSc1nc(C)c(CCC(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)n1
InChIInChI=1S/C19H24N4O2S2/c1-13-15(14(2)21-19(20-13)26-3)6-7-17(24)22-8-10-23(11-9-22)18(25)16-5-4-12-27-16/h4-5,12H,6-11H2,1-3H3
InChIKeyFNRQTAMVZRHVNK-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.79
Rot. Bonds5

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 9476800) has the molecular formula C19H24N4O2S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID9476800
Molecular FormulaC19H24N4O2S2
Molecular Weight404.56 g/mol
Exact Mass404.13
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCSc1nc(C)c(CCC(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)n1
InChIInChI=1S/C19H24N4O2S2/c1-13-15(14(2)21-19(20-13)26-3)6-7-17(24)22-8-10-23(11-9-22)18(25)16-5-4-12-27-16/h4-5,12H,6-11H2,1-3H3
InChIKeyFNRQTAMVZRHVNK-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
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1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
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1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one
CID 9041735
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CID 56544815
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
ethyl 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoate
CID 108569593
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 31328450
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide
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3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 120608216
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
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(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one (CID 9476800) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one is CSc1nc(C)c(CCC(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is FNRQTAMVZRHVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S2/c1-13-15(14(2)21-19(20-13)26-3)6-7-17(24)22-8-10-23(11-9-22)18(25)16-5-4-12-27-16/h4-5,12H,6-11H2,1-3H3.
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 404.56 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 9476800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).