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

C61H83Cl2F2N5O7S3 — CID 158526263

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

tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;ethyl 2-[2-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]-2,2-difluoroacetate (PubChem CID 158526263) has the molecular formula C61H83Cl2F2N5O7S3 and a molecular weight of 1203.47 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;ethyl 2-[2-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]-2,2-difluoroacetate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;ethyl 2-[2-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]-2,2-difluoroacetate
• PubChem CID: 158526263
• Molecular Formula: C61H83Cl2F2N5O7S3
• Molecular Weight: 1203.47 g/mol
• Exact Mass: 1201.48
• IUPAC Name: tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;ethyl 2-[2-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]-2,2-difluoroacetate
• SMILES: CCOC(=O)C(F)(F)c1nc(CC(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)c(Cl)s3)CC2)sc1C.COc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)sc2Cl)cc1C(C)(C)C
• InChI: InChI=1S/C33H42ClF2N3O4S2.C28H41ClN2O3S/c1-10-43-30(41)33(35,36)27-18(2)44-23(37-27)17-24(40)39-13-11-19(12-14-39)29-38-25(28(34)45-29)20-15-21(31(3,4)5)26(42-9)22(16-20)32(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/h15-16,19H,10-14,17H2,1-9H3;15-17H,11-14H2,1-10H3
• InChIKey: HMUZNQPYXXLKLJ-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 133.28 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.47
LogP ≤ 5	16.62
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;ethyl 2-[2-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]-2,2-difluoroacetate?

The IUPAC name of tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;ethyl 2-[2-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]-2,2-difluoroacetate (CID 158526263) is tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;ethyl 2-[2-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]-2,2-difluoroacetate.

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;ethyl 2-[2-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]-2,2-difluoroacetate?

The canonical SMILES for tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;ethyl 2-[2-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1nc(CC(=O)N2CCC(c3nc(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)c(Cl)s3)CC2)sc1C.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;ethyl 2-[2-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]-2,2-difluoroacetate?

The InChIKey is HMUZNQPYXXLKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClF2N3O4S2.C28H41ClN2O3S/c1-10-43-30(41)33(35,36)27-18(2)44-23(37-27)17-24(40)39-13-11-19(12-14-39)29-38-25(28(34)45-29)20-15-21(31(3,4)5)26(42-9)22(16-20)32(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/h15-16,19H,10-14,17H2,1-9H3;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;ethyl 2-[2-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]-2,2-difluoroacetate?

tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;ethyl 2-[2-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]-2,2-difluoroacetate has a molecular weight of 1203.47 g/mol, XLogP of 16.62, 11 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;ethyl 2-[2-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methyl-1,3-thiazol-4-yl]-2,2-difluoroacetate is sourced from PubChem (CID 158526263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).