(5S)-5-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-1-methylpiperidin-2-one;(5S)-5-[[2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

C44H49ClN10O5S2 — CID 160959988

About (5S)-5-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-1-methylpiperidin-2-one;(5S)-5-[[2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

(5S)-5-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-1-methylpiperidin-2-one;(5S)-5-[[2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 160959988) has the molecular formula C44H49ClN10O5S2 and a molecular weight of 897.53 g/mol. Its IUPAC name is (5S)-5-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-1-methylpiperidin-2-one;(5S)-5-[[2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-1-methylpiperidin-2-one;(5S)-5-[[2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 160959988
• Molecular Formula: C44H49ClN10O5S2
• Molecular Weight: 897.53 g/mol
• Exact Mass: 896.30
• IUPAC Name: (5S)-5-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-1-methylpiperidin-2-one;(5S)-5-[[2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• SMILES: CN1C[C@@H](Nc2nc(Cl)nc3c2S(=O)CC3)CCC1=O.CN1C[C@@H](Nc2nc(N3CCC(c4nc(-c5ccccc5)c(-c5ccccc5)o4)CC3)nc3c2S(=O)CC3)CCC1=O
• InChI: InChI=1S/C32H34N6O3S.C12H15ClN4O2S/c1-37-20-24(12-13-26(37)39)33-30-29-25(16-19-42(29)40)34-32(36-30)38-17-14-23(15-18-38)31-35-27(21-8-4-2-5-9-21)28(41-31)22-10-6-3-7-11-22;1-17-6-7(2-3-9(17)18)14-11-10-8(4-5-20(10)19)15-12(13)16-11/h2-11,23-24H,12-20H2,1H3,(H,33,34,36);7H,2-6H2,1H3,(H,14,15,16)/t24-,42?;7-,20?/m00/s1
• InChIKey: SWWSWMWPYCVBQF-UMMUUJGVSA-N
• XLogP: 5.71
• TPSA: 179.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.53
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-1-methylpiperidin-2-one;(5S)-5-[[2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The IUPAC name of (5S)-5-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-1-methylpiperidin-2-one;(5S)-5-[[2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 160959988) is (5S)-5-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-1-methylpiperidin-2-one;(5S)-5-[[2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

What is the SMILES notation for (5S)-5-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-1-methylpiperidin-2-one;(5S)-5-[[2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The canonical SMILES for (5S)-5-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-1-methylpiperidin-2-one;(5S)-5-[[2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1C[C@@H](Nc2nc(Cl)nc3c2S(=O)CC3)CCC1=O.CN1C[C@@H](Nc2nc(N3CCC(c4nc(-c5ccccc5)c(-c5ccccc5)o4)CC3)nc3c2S(=O)CC3)CCC1=O.

What is the InChIKey of (5S)-5-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-1-methylpiperidin-2-one;(5S)-5-[[2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The InChIKey is SWWSWMWPYCVBQF-UMMUUJGVSA-N. The full InChI is InChI=1S/C32H34N6O3S.C12H15ClN4O2S/c1-37-20-24(12-13-26(37)39)33-30-29-25(16-19-42(29)40)34-32(36-30)38-17-14-23(15-18-38)31-35-27(21-8-4-2-5-9-21)28(41-31)22-10-6-3-7-11-22;1-17-6-7(2-3-9(17)18)14-11-10-8(4-5-20(10)19)15-12(13)16-11/h2-11,23-24H,12-20H2,1H3,(H,33,34,36);7H,2-6H2,1H3,(H,14,15,16)/t24-,42?;7-,20?/m00/s1.

What are the key properties of (5S)-5-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-1-methylpiperidin-2-one;(5S)-5-[[2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

(5S)-5-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-1-methylpiperidin-2-one;(5S)-5-[[2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 897.53 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]-1-methylpiperidin-2-one;(5S)-5-[[2-[4-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 160959988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).