3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride

C19H29Cl2N5OS — CID 119884655

IUPAC3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride
SMILESCC(CC(=O)N1CCN(c2ncnc3ccsc23)CC1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C19H27N5OS.2ClH/c1-14(15-3-2-5-20-12-15)11-17(25)23-6-8-24(9-7-23)19-18-16(4-10-26-18)21-13-22-19;;/h4,10,13-15,20H,2-3,5-9,11-12H2,1H3;2*1H
InChIKeyORYZLQVLTUXFMN-UHFFFAOYSA-N
MW446.45 g/mol
LogP3.21
Rot. Bonds4

About 3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride

3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride (PubChem CID 119884655) has the molecular formula C19H29Cl2N5OS and a molecular weight of 446.45 g/mol. Its IUPAC name is 3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride
PubChem CID119884655
Molecular FormulaC19H29Cl2N5OS
Molecular Weight446.45 g/mol
Exact Mass445.15
IUPAC Name3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride
SMILESCC(CC(=O)N1CCN(c2ncnc3ccsc23)CC1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C19H27N5OS.2ClH/c1-14(15-3-2-5-20-12-15)11-17(25)23-6-8-24(9-7-23)19-18-16(4-10-26-18)21-13-22-19;;/h4,10,13-15,20H,2-3,5-9,11-12H2,1H3;2*1H
InChIKeyORYZLQVLTUXFMN-UHFFFAOYSA-N
XLogP3.21
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride with MolForge

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Related Compounds

1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 110873227
4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 120596839
3-piperidin-3-yl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride
CID 119705171
1-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119887880
3-piperidin-3-yl-1-thiomorpholin-4-ylbutan-1-one
CID 81043728
3-piperidin-3-yl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119740795
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119700097
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119828392
1-[4-(2-methylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119686669
1-(4-cyclopropylpiperazin-1-yl)-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119843625
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119828393
2-(4-aminopiperidin-1-yl)-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 75496003

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
The IUPAC name of 3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride (CID 119884655) is 3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride.
What is the SMILES notation for 3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
The canonical SMILES for 3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride is CC(CC(=O)N1CCN(c2ncnc3ccsc23)CC1)C1CCCNC1.Cl.Cl.
What is the InChIKey of 3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
The InChIKey is ORYZLQVLTUXFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.2ClH/c1-14(15-3-2-5-20-12-15)11-17(25)23-6-8-24(9-7-23)19-18-16(4-10-26-18)21-13-22-19;;/h4,10,13-15,20H,2-3,5-9,11-12H2,1H3;2*1H.
What are the key properties of 3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride has a molecular weight of 446.45 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride is sourced from PubChem (CID 119884655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).