tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate

C27H31ClN6O3S — CID 162375743

About tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate (PubChem CID 162375743) has the molecular formula C27H31ClN6O3S and a molecular weight of 555.10 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate
• PubChem CID: 162375743
• Molecular Formula: C27H31ClN6O3S
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.19
• IUPAC Name: tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(Cl)nc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)c2)CC1
• InChI: InChI=1S/C27H31ClN6O3S/c1-26(2,3)36-25(35)34-10-7-15(8-11-34)16-12-18(31-20(28)13-16)23-32-24(37-33-23)27(4)9-5-6-19-21(27)17(14-29)22(30)38-19/h12-13,15H,5-11,30H2,1-4H3
• InChIKey: PLHUQPBXXYOLLZ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 131.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate (CID 162375743) is tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(Cl)nc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)c2)CC1.

What is the InChIKey of tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate?

The InChIKey is PLHUQPBXXYOLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O3S/c1-26(2,3)36-25(35)34-10-7-15(8-11-34)16-12-18(31-20(28)13-16)23-32-24(37-33-23)27(4)9-5-6-19-21(27)17(14-29)22(30)38-19/h12-13,15H,5-11,30H2,1-4H3.

What are the key properties of tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate has a molecular weight of 555.10 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-chloro-4-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 162375743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).