methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate

C26H25ClN6O2S2 — CID 66671863

About methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate

methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate (PubChem CID 66671863) has the molecular formula C26H25ClN6O2S2 and a molecular weight of 553.11 g/mol. Its IUPAC name is methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate
• PubChem CID: 66671863
• Molecular Formula: C26H25ClN6O2S2
• Molecular Weight: 553.11 g/mol
• Exact Mass: 552.12
• IUPAC Name: methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate
• SMILES: COC(=O)CN(C)c1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(N2CCCCC2)c1C#N
• InChI: InChI=1S/C26H25ClN6O2S2/c1-32(14-22(34)35-2)24-20(12-28)23(33-10-4-3-5-11-33)21(13-29)26(31-24)37-16-19-15-36-25(30-19)17-6-8-18(27)9-7-17/h6-9,15H,3-5,10-11,14,16H2,1-2H3
• InChIKey: UNAOKPGQNVBCDA-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 106.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.11
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate?

The IUPAC name of methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate (CID 66671863) is methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate.

What is the SMILES notation for methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate?

The canonical SMILES for methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate is COC(=O)CN(C)c1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(N2CCCCC2)c1C#N.

What is the InChIKey of methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate?

The InChIKey is UNAOKPGQNVBCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2S2/c1-32(14-22(34)35-2)24-20(12-28)23(33-10-4-3-5-11-33)21(13-29)26(31-24)37-16-19-15-36-25(30-19)17-6-8-18(27)9-7-17/h6-9,15H,3-5,10-11,14,16H2,1-2H3.

What are the key properties of methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate?

methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate has a molecular weight of 553.11 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-piperidin-1-yl-2-pyridinyl]-methylamino]acetate is sourced from PubChem (CID 66671863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).