(5S)-5-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;methyl 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate

C92H111N19O12S5 — CID 123791031

About (5S)-5-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;methyl 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate

(5S)-5-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;methyl 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate (PubChem CID 123791031) has the molecular formula C92H111N19O12S5 and a molecular weight of 1835.36 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;methyl 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate.

Molecular Properties

• Compound Name: (5S)-5-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;methyl 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate
• PubChem CID: 123791031
• Molecular Formula: C92H111N19O12S5
• Molecular Weight: 1835.36 g/mol
• Exact Mass: 1833.73
• IUPAC Name: (5S)-5-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;methyl 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate
• SMILES: CN1C[C@@H](Nc2nc(N3CCC(c4nc5ccccc5o4)CC3)nc3c2S(=O)CC3)CCC1=O.COC(=O)c1ccc(C2CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)cc1.COc1ccc(C2CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)cc1.Cc1ccc2sc(C3CCN(c4nc5c(c(NC6(CO)CC6)n4)S(=O)CC5)CC3)nc2c1
• InChI: InChI=1S/C24H28N6O3S.C23H27N5O2S2.C23H28N4O4S.C22H28N4O3S/c1-29-14-16(6-7-20(29)31)25-22-21-18(10-13-34(21)32)27-24(28-22)30-11-8-15(9-12-30)23-26-17-4-2-3-5-19(17)33-23;1-14-2-3-18-17(12-14)24-21(31-18)15-4-9-28(10-5-15)22-25-16-6-11-32(30)19(16)20(26-22)27-23(13-29)7-8-23;1-31-21(29)17-4-2-15(3-5-17)16-6-11-27(12-7-16)22-24-18-8-13-32(30)19(18)20(25-22)26-23(14-28)9-10-23;1-29-17-4-2-15(3-5-17)16-6-11-26(12-7-16)21-23-18-8-13-30(28)19(18)20(24-21)25-22(14-27)9-10-22/h2-5,15-16H,6-14H2,1H3,(H,25,27,28);2-3,12,15,29H,4-11,13H2,1H3,(H,25,26,27);2-5,16,28H,6-14H2,1H3,(H,24,25,26);2-5,16,27H,6-14H2,1H3,(H,23,24,25)/t16-,34?;;;/m0.../s1
• InChIKey: GLINEMDHZORZTP-FAKAUKGISA-N
• XLogP: 10.79
• TPSA: 387.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1835.36
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;methyl 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?

The IUPAC name of (5S)-5-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;methyl 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate (CID 123791031) is (5S)-5-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;methyl 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate.

What is the SMILES notation for (5S)-5-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;methyl 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?

The canonical SMILES for (5S)-5-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;methyl 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate is CN1C[C@@H](Nc2nc(N3CCC(c4nc5ccccc5o4)CC3)nc3c2S(=O)CC3)CCC1=O.COC(=O)c1ccc(C2CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)cc1.COc1ccc(C2CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)cc1.Cc1ccc2sc(C3CCN(c4nc5c(c(NC6(CO)CC6)n4)S(=O)CC5)CC3)nc2c1.

What is the InChIKey of (5S)-5-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;methyl 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?

The InChIKey is GLINEMDHZORZTP-FAKAUKGISA-N. The full InChI is InChI=1S/C24H28N6O3S.C23H27N5O2S2.C23H28N4O4S.C22H28N4O3S/c1-29-14-16(6-7-20(29)31)25-22-21-18(10-13-34(21)32)27-24(28-22)30-11-8-15(9-12-30)23-26-17-4-2-3-5-19(17)33-23;1-14-2-3-18-17(12-14)24-21(31-18)15-4-9-28(10-5-15)22-25-16-6-11-32(30)19(16)20(26-22)27-23(13-29)7-8-23;1-31-21(29)17-4-2-15(3-5-17)16-6-11-27(12-7-16)22-24-18-8-13-32(30)19(18)20(25-22)26-23(14-28)9-10-23;1-29-17-4-2-15(3-5-17)16-6-11-26(12-7-16)21-23-18-8-13-30(28)19(18)20(24-21)25-22(14-27)9-10-22/h2-5,15-16H,6-14H2,1H3,(H,25,27,28);2-3,12,15,29H,4-11,13H2,1H3,(H,25,26,27);2-5,16,28H,6-14H2,1H3,(H,24,25,26);2-5,16,27H,6-14H2,1H3,(H,23,24,25)/t16-,34?;;;/m0.../s1.

What are the key properties of (5S)-5-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;methyl 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate?

(5S)-5-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;methyl 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate has a molecular weight of 1835.36 g/mol, XLogP of 10.79, 21 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one;[1-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;[1-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol;methyl 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate is sourced from PubChem (CID 123791031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).