tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate

C51H64N12O8S2 — CID 159009968

About tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 159009968) has the molecular formula C51H64N12O8S2 and a molecular weight of 1037.28 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate
• PubChem CID: 159009968
• Molecular Formula: C51H64N12O8S2
• Molecular Weight: 1037.28 g/mol
• Exact Mass: 1036.44
• IUPAC Name: tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(c2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1.COC(=O)N1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
• InChI: InChI=1S/C28H36N6O5S.C23H28N6O3S/c1-28(2,3)39-27(37)34-13-7-8-18(16-34)29-23-21(25-30-19-9-5-6-10-20(19)40-25)24(35)32-22(31-23)17-11-14-33(15-12-17)26(36)38-4;1-32-23(31)29-11-8-14(9-12-29)19-27-20(25-15-5-4-10-24-13-15)18(21(30)28-19)22-26-16-6-2-3-7-17(16)33-22/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3,(H2,29,31,32,35);2-3,6-7,14-15,24H,4-5,8-13H2,1H3,(H2,25,27,28,30)/t18-;15-/m11/s1
• InChIKey: JSIZQRIDHQHFNN-GNPGSHRGSA-N
• XLogP: 7.96
• TPSA: 241.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.28
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate (CID 159009968) is tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1.COC(=O)N1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1.

What is the InChIKey of tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate?

The InChIKey is JSIZQRIDHQHFNN-GNPGSHRGSA-N. The full InChI is InChI=1S/C28H36N6O5S.C23H28N6O3S/c1-28(2,3)39-27(37)34-13-7-8-18(16-34)29-23-21(25-30-19-9-5-6-10-20(19)40-25)24(35)32-22(31-23)17-11-14-33(15-12-17)26(36)38-4;1-32-23(31)29-11-8-14(9-12-29)19-27-20(25-15-5-4-10-24-13-15)18(21(30)28-19)22-26-16-6-2-3-7-17(16)33-22/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3,(H2,29,31,32,35);2-3,6-7,14-15,24H,4-5,8-13H2,1H3,(H2,25,27,28,30)/t18-;15-/m11/s1.

What are the key properties of tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 1037.28 g/mol, XLogP of 7.96, 8 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methoxycarbonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159009968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).