tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C84H105N21O15S3 — CID 158870058

About tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 158870058) has the molecular formula C84H105N21O15S3 and a molecular weight of 1745.10 g/mol. Its IUPAC name is tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 158870058
• Molecular Formula: C84H105N21O15S3
• Molecular Weight: 1745.10 g/mol
• Exact Mass: 1743.73
• IUPAC Name: tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccncc3)no2)CC1.CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1.CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1.COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
• InChI: InChI=1S/C23H28N4O4S.C22H24N8OS.C21H29N5O6S.C18H24N4O4/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29;1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30;1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29;1-18(2,3)25-17(23)22-10-6-14(7-11-22)24-12-15-20-16(21-26-15)13-4-8-19-9-5-13/h4-9,14,16-17H,10-13,15H2,1-3H3;3-6,11-12,14-15,17H,2,7-10,13H2,1H3;6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25);4-5,8-9,14H,6-7,10-12H2,1-3H3
• InChIKey: JBSQDEVFPUGMSU-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 416.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.10
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 158870058) is tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccncc3)no2)CC1.CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1.CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1.COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1.

What is the InChIKey of tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is JBSQDEVFPUGMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S.C22H24N8OS.C21H29N5O6S.C18H24N4O4/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29;1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30;1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29;1-18(2,3)25-17(23)22-10-6-14(7-11-22)24-12-15-20-16(21-26-15)13-4-8-19-9-5-13/h4-9,14,16-17H,10-13,15H2,1-3H3;3-6,11-12,14-15,17H,2,7-10,13H2,1H3;6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25);4-5,8-9,14H,6-7,10-12H2,1-3H3.

What are the key properties of tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 1745.10 g/mol, XLogP of 13.16, 25 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole;propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 158870058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).