(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-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

C38H47ClN10O6S2 — CID 162192724

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-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]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-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 162192724) has the molecular formula C38H47ClN10O6S2 and a molecular weight of 839.44 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-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]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-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 162192724
• Molecular Formula: C38H47ClN10O6S2
• Molecular Weight: 839.44 g/mol
• Exact Mass: 838.28
• 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-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]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(Oc4ccc(C5=NCCO5)cc4)CC3)nc3c2S(=O)CC3)CCC1=O
• InChI: InChI=1S/C26H32N6O4S.C12H15ClN4O2S/c1-31-16-18(4-7-22(31)33)28-24-23-21(10-15-37(23)34)29-26(30-24)32-12-8-20(9-13-32)36-19-5-2-17(3-6-19)25-27-11-14-35-25;1-17-6-7(2-3-9(17)18)14-11-10-8(4-5-20(10)19)15-12(13)16-11/h2-3,5-6,18,20H,4,7-16H2,1H3,(H,28,29,30);7H,2-6H2,1H3,(H,14,15,16)/t18-,37?;7-,20?/m00/s1
• InChIKey: ZQNIUBZUFLKQTJ-PTOIGZSVSA-N
• XLogP: 2.82
• TPSA: 184.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.44
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]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-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 162192724) 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-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]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-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]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-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]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(Oc4ccc(C5=NCCO5)cc4)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-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The InChIKey is ZQNIUBZUFLKQTJ-PTOIGZSVSA-N. The full InChI is InChI=1S/C26H32N6O4S.C12H15ClN4O2S/c1-31-16-18(4-7-22(31)33)28-24-23-21(10-15-37(23)34)29-26(30-24)32-12-8-20(9-13-32)36-19-5-2-17(3-6-19)25-27-11-14-35-25;1-17-6-7(2-3-9(17)18)14-11-10-8(4-5-20(10)19)15-12(13)16-11/h2-3,5-6,18,20H,4,7-16H2,1H3,(H,28,29,30);7H,2-6H2,1H3,(H,14,15,16)/t18-,37?;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-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]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-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 839.44 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 14 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-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 162192724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).