2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]propan-1-one

C96H121N17O12S5 — CID 123743405

About 2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]propan-1-one

2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]propan-1-one (PubChem CID 123743405) has the molecular formula C96H121N17O12S5 and a molecular weight of 1865.47 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]propan-1-one
• PubChem CID: 123743405
• Molecular Formula: C96H121N17O12S5
• Molecular Weight: 1865.47 g/mol
• Exact Mass: 1863.80
• IUPAC Name: 2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]propan-1-one
• SMILES: CCC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1.COC(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.COc1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.Cc1ccc2sc(C3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)nc2c1
• InChI: InChI=1S/C25H32N4O3S.C24H29N5O2S2.C24H30N4O4S.C23H30N4O3S/c1-2-22(30)19-5-3-4-18(16-19)17-6-11-29(12-7-17)25-27-21-10-15-33(31)23(21)24(28-25)26-20-8-13-32-14-9-20;1-15-2-3-20-19(14-15)26-23(32-20)16-4-9-29(10-5-16)24-27-18-8-13-33(30)21(18)22(28-24)25-17-6-11-31-12-7-17;1-31-23(29)18-4-2-16(3-5-18)17-6-11-28(12-7-17)24-26-20-10-15-33(30)21(20)22(27-24)25-19-8-13-32-14-9-19;1-29-19-4-2-16(3-5-19)17-6-11-27(12-7-17)23-25-20-10-15-31(28)21(20)22(26-23)24-18-8-13-30-14-9-18/h3-5,16-17,20H,2,6-15H2,1H3,(H,26,27,28);2-3,14,16-17H,4-13H2,1H3,(H,25,27,28);2-5,17,19H,6-15H2,1H3,(H,25,26,27);2-5,17-18H,6-15H2,1H3,(H,24,25,26)
• InChIKey: PFHIUEQEHCXNOG-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 334.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1865.47
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]propan-1-one?

The IUPAC name of 2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]propan-1-one (CID 123743405) is 2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]propan-1-one.

What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]propan-1-one?

The canonical SMILES for 2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]propan-1-one is CCC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1.COC(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.COc1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.Cc1ccc2sc(C3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)nc2c1.

What is the InChIKey of 2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]propan-1-one?

The InChIKey is PFHIUEQEHCXNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S.C24H29N5O2S2.C24H30N4O4S.C23H30N4O3S/c1-2-22(30)19-5-3-4-18(16-19)17-6-11-29(12-7-17)25-27-21-10-15-33(31)23(21)24(28-25)26-20-8-13-32-14-9-20;1-15-2-3-20-19(14-15)26-23(32-20)16-4-9-29(10-5-16)24-27-18-8-13-33(30)21(18)22(28-24)25-17-6-11-31-12-7-17;1-31-23(29)18-4-2-16(3-5-18)17-6-11-28(12-7-17)24-26-20-10-15-33(30)21(20)22(27-24)25-19-8-13-32-14-9-19;1-29-19-4-2-16(3-5-19)17-6-11-27(12-7-17)23-25-20-10-15-31(28)21(20)22(26-23)24-18-8-13-30-14-9-18/h3-5,16-17,20H,2,6-15H2,1H3,(H,26,27,28);2-3,14,16-17H,4-13H2,1H3,(H,25,27,28);2-5,17,19H,6-15H2,1H3,(H,25,26,27);2-5,17-18H,6-15H2,1H3,(H,24,25,26).

What are the key properties of 2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]propan-1-one?

2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]propan-1-one has a molecular weight of 1865.47 g/mol, XLogP of 13.77, 20 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methoxyphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methyl 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;1-[3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]propan-1-one is sourced from PubChem (CID 123743405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).