2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol

C82H88FN11O9S8 — CID 161354409

IUPAC2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCC(O)c1cccc(Cc2nccc(-c3ccc(S(=O)(=O)C(C)C)s3)n2)c1.Cc1ccc(Cc2nccc(-c3ccc(S(=O)(=O)N4CCCCC4)s3)n2)cc1C.O=S(=O)(c1ccc(-c2ccnc(Cc3ccc(F)cc3)n2)s1)N1CCCCC1.O=S(=O)(c1ccc(-c2ccnc(Cc3ccccc3)n2)s1)N1CCCCC1
InChIInChI=1S/C22H25N3O2S2.C20H20FN3O2S2.C20H21N3O2S2.C20H22N2O3S2/c1-16-6-7-18(14-17(16)2)15-21-23-11-10-19(24-21)20-8-9-22(28-20)29(26,27)25-12-4-3-5-13-25;21-16-6-4-15(5-7-16)14-19-22-11-10-17(23-19)18-8-9-20(27-18)28(25,26)24-12-2-1-3-13-24;24-27(25,23-13-5-2-6-14-23)20-10-9-18(26-20)17-11-12-21-19(22-17)15-16-7-3-1-4-8-16;1-13(2)27(24,25)20-8-7-18(26-20)17-9-10-21-19(22-17)12-15-5-4-6-16(11-15)14(3)23/h6-11,14H,3-5,12-13,15H2,1-2H3;4-11H,1-3,12-14H2;1,3-4,7-12H,2,5-6,13-15H2;4-11,13-14,23H,12H2,1-3H3
InChIKeyVOIPNEUKOQBTGU-UHFFFAOYSA-N
MW1647.21 g/mol
LogP16.70
Rot. Bonds21

About 2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol

2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol (PubChem CID 161354409) has the molecular formula C82H88FN11O9S8 and a molecular weight of 1647.21 g/mol. Its IUPAC name is 2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol.

Molecular Properties

Compound Name2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol
PubChem CID161354409
Molecular FormulaC82H88FN11O9S8
Molecular Weight1647.21 g/mol
Exact Mass1645.45
IUPAC Name2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCC(O)c1cccc(Cc2nccc(-c3ccc(S(=O)(=O)C(C)C)s3)n2)c1.Cc1ccc(Cc2nccc(-c3ccc(S(=O)(=O)N4CCCCC4)s3)n2)cc1C.O=S(=O)(c1ccc(-c2ccnc(Cc3ccc(F)cc3)n2)s1)N1CCCCC1.O=S(=O)(c1ccc(-c2ccnc(Cc3ccccc3)n2)s1)N1CCCCC1
InChIInChI=1S/C22H25N3O2S2.C20H20FN3O2S2.C20H21N3O2S2.C20H22N2O3S2/c1-16-6-7-18(14-17(16)2)15-21-23-11-10-19(24-21)20-8-9-22(28-20)29(26,27)25-12-4-3-5-13-25;21-16-6-4-15(5-7-16)14-19-22-11-10-17(23-19)18-8-9-20(27-18)28(25,26)24-12-2-1-3-13-24;24-27(25,23-13-5-2-6-14-23)20-10-9-18(26-20)17-11-12-21-19(22-17)15-16-7-3-1-4-8-16;1-13(2)27(24,25)20-8-7-18(26-20)17-9-10-21-19(22-17)12-15-5-4-6-16(11-15)14(3)23/h6-11,14H,3-5,12-13,15H2,1-2H3;4-11H,1-3,12-14H2;1,3-4,7-12H,2,5-6,13-15H2;4-11,13-14,23H,12H2,1-3H3
InChIKeyVOIPNEUKOQBTGU-UHFFFAOYSA-N
XLogP16.70
TPSA269.63 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001647.21
LogP ≤ 516.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Analyze 2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol?
The IUPAC name of 2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol (CID 161354409) is 2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol.
What is the SMILES notation for 2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol?
The canonical SMILES for 2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol is CC(O)c1cccc(Cc2nccc(-c3ccc(S(=O)(=O)C(C)C)s3)n2)c1.Cc1ccc(Cc2nccc(-c3ccc(S(=O)(=O)N4CCCCC4)s3)n2)cc1C.O=S(=O)(c1ccc(-c2ccnc(Cc3ccc(F)cc3)n2)s1)N1CCCCC1.O=S(=O)(c1ccc(-c2ccnc(Cc3ccccc3)n2)s1)N1CCCCC1.
What is the InChIKey of 2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol?
The InChIKey is VOIPNEUKOQBTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2.C20H20FN3O2S2.C20H21N3O2S2.C20H22N2O3S2/c1-16-6-7-18(14-17(16)2)15-21-23-11-10-19(24-21)20-8-9-22(28-20)29(26,27)25-12-4-3-5-13-25;21-16-6-4-15(5-7-16)14-19-22-11-10-17(23-19)18-8-9-20(27-18)28(25,26)24-12-2-1-3-13-24;24-27(25,23-13-5-2-6-14-23)20-10-9-18(26-20)17-11-12-21-19(22-17)15-16-7-3-1-4-8-16;1-13(2)27(24,25)20-8-7-18(26-20)17-9-10-21-19(22-17)12-15-5-4-6-16(11-15)14(3)23/h6-11,14H,3-5,12-13,15H2,1-2H3;4-11H,1-3,12-14H2;1,3-4,7-12H,2,5-6,13-15H2;4-11,13-14,23H,12H2,1-3H3.
What are the key properties of 2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol?
2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol has a molecular weight of 1647.21 g/mol, XLogP of 16.70, 21 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(3,4-dimethylphenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;2-[(4-fluorophenyl)methyl]-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine;1-[3-[[4-(5-propan-2-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]methyl]phenyl]ethanol is sourced from PubChem (CID 161354409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).