1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone

C50H65N11O5S3 — CID 162014599

IUPAC1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone
SMILESC.CC(=O)c1cc2ncnc(N3CCC(CCO)CC3)c2s1.CC(=O)c1cc2ncnc(N3CCC(CCn4ccnc4)CC3)c2s1.COCCC1CCN(c2ncnc3cc(C(C)=O)sc23)CC1
InChIInChI=1S/C18H21N5OS.C16H21N3O2S.C15H19N3O2S.CH4/c1-13(24)16-10-15-17(25-16)18(21-11-20-15)23-7-3-14(4-8-23)2-6-22-9-5-19-12-22;1-11(20)14-9-13-15(22-14)16(18-10-17-13)19-6-3-12(4-7-19)5-8-21-2;1-10(20)13-8-12-14(21-13)15(17-9-16-12)18-5-2-11(3-6-18)4-7-19;/h5,9-12,14H,2-4,6-8H2,1H3;9-10,12H,3-8H2,1-2H3;8-9,11,19H,2-7H2,1H3;1H4
InChIKeyYTXWSVAQMVEUAZ-UHFFFAOYSA-N
MW996.34 g/mol
LogP9.67
Rot. Bonds14

About 1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone

1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone (PubChem CID 162014599) has the molecular formula C50H65N11O5S3 and a molecular weight of 996.34 g/mol. Its IUPAC name is 1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone
PubChem CID162014599
Molecular FormulaC50H65N11O5S3
Molecular Weight996.34 g/mol
Exact Mass995.43
IUPAC Name1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone
SMILESC.CC(=O)c1cc2ncnc(N3CCC(CCO)CC3)c2s1.CC(=O)c1cc2ncnc(N3CCC(CCn4ccnc4)CC3)c2s1.COCCC1CCN(c2ncnc3cc(C(C)=O)sc23)CC1
InChIInChI=1S/C18H21N5OS.C16H21N3O2S.C15H19N3O2S.CH4/c1-13(24)16-10-15-17(25-16)18(21-11-20-15)23-7-3-14(4-8-23)2-6-22-9-5-19-12-22;1-11(20)14-9-13-15(22-14)16(18-10-17-13)19-6-3-12(4-7-19)5-8-21-2;1-10(20)13-8-12-14(21-13)15(17-9-16-12)18-5-2-11(3-6-18)4-7-19;/h5,9-12,14H,2-4,6-8H2,1H3;9-10,12H,3-8H2,1-2H3;8-9,11,19H,2-7H2,1H3;1H4
InChIKeyYTXWSVAQMVEUAZ-UHFFFAOYSA-N
XLogP9.67
TPSA185.55 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.34
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone (CID 162014599) is 1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone is C.CC(=O)c1cc2ncnc(N3CCC(CCO)CC3)c2s1.CC(=O)c1cc2ncnc(N3CCC(CCn4ccnc4)CC3)c2s1.COCCC1CCN(c2ncnc3cc(C(C)=O)sc23)CC1.
What is the InChIKey of 1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone?
The InChIKey is YTXWSVAQMVEUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS.C16H21N3O2S.C15H19N3O2S.CH4/c1-13(24)16-10-15-17(25-16)18(21-11-20-15)23-7-3-14(4-8-23)2-6-22-9-5-19-12-22;1-11(20)14-9-13-15(22-14)16(18-10-17-13)19-6-3-12(4-7-19)5-8-21-2;1-10(20)13-8-12-14(21-13)15(17-9-16-12)18-5-2-11(3-6-18)4-7-19;/h5,9-12,14H,2-4,6-8H2,1H3;9-10,12H,3-8H2,1-2H3;8-9,11,19H,2-7H2,1H3;1H4.
What are the key properties of 1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone?
1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone has a molecular weight of 996.34 g/mol, XLogP of 9.67, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;1-[4-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone;methane;1-[4-[4-(2-methoxyethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 162014599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).