tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate

C61H86Cl2N6O7S2 — CID 158266449

About tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate

tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate (PubChem CID 158266449) has the molecular formula C61H86Cl2N6O7S2 and a molecular weight of 1150.43 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate
• PubChem CID: 158266449
• Molecular Formula: C61H86Cl2N6O7S2
• Molecular Weight: 1150.43 g/mol
• Exact Mass: 1148.54
• IUPAC Name: tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate
• SMILES: COC(=O)Cc1nn(CC(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)c(Cl)s3)CC2)c(C)c1C.COc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)sc2Cl)cc1C(C)(C)C
• InChI: InChI=1S/C33H45ClN4O4S.C28H41ClN2O3S/c1-19-20(2)38(36-25(19)17-27(40)41-9)18-26(39)37-13-11-21(12-14-37)31-35-28(30(34)43-31)22-15-23(32(3,4)5)29(42-10)24(16-22)33(6,7)8;1-26(2,3)19-15-18(16-20(22(19)33-10)27(4,5)6)21-23(29)35-24(30-21)17-11-13-31(14-12-17)25(32)34-28(7,8)9/h15-16,21H,11-14,17-18H2,1-10H3;15-17H,11-14H2,1-10H3
• InChIKey: GIMPPHPFQILJCY-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 138.21 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.43
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate?

The IUPAC name of tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate (CID 158266449) is tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate.

What is the SMILES notation for tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate?

The canonical SMILES for tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate is COC(=O)Cc1nn(CC(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)c(Cl)s3)CC2)c(C)c1C.COc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)sc2Cl)cc1C(C)(C)C.

What is the InChIKey of tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate?

The InChIKey is GIMPPHPFQILJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN4O4S.C28H41ClN2O3S/c1-19-20(2)38(36-25(19)17-27(40)41-9)18-26(39)37-13-11-21(12-14-37)31-35-28(30(34)43-31)22-15-23(32(3,4)5)29(42-10)24(16-22)33(6,7)8;1-26(2,3)19-15-18(16-20(22(19)33-10)27(4,5)6)21-23(29)35-24(30-21)17-11-13-31(14-12-17)25(32)34-28(7,8)9/h15-16,21H,11-14,17-18H2,1-10H3;15-17H,11-14H2,1-10H3.

What are the key properties of tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate?

tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate has a molecular weight of 1150.43 g/mol, XLogP of 15.18, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;methyl 2-[1-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazol-3-yl]acetate is sourced from PubChem (CID 158266449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).