tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one

C60H80Cl2N6O6S2 — CID 158058383

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

tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one (PubChem CID 158058383) has the molecular formula C60H80Cl2N6O6S2 and a molecular weight of 1116.38 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;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
• PubChem CID: 158058383
• Molecular Formula: C60H80Cl2N6O6S2
• Molecular Weight: 1116.38 g/mol
• Exact Mass: 1114.50
• IUPAC Name: tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
• SMILES: COc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)Cn4c(=O)[nH]c5ccccc54)CC3)sc2Cl)cc1C(C)(C)C.COc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)sc2Cl)cc1C(C)(C)C
• InChI: InChI=1S/C32H39ClN4O3S.C28H41ClN2O3S/c1-31(2,3)21-16-20(17-22(27(21)40-7)32(4,5)6)26-28(33)41-29(35-26)19-12-14-36(15-13-19)25(38)18-37-24-11-9-8-10-23(24)34-30(37)39;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/h8-11,16-17,19H,12-15,18H2,1-7H3,(H,34,39);15-17H,11-14H2,1-10H3
• InChIKey: FKIROWGOKVDGQC-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 131.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.38
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?

The IUPAC name of tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one (CID 158058383) is tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one.

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;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?

The canonical SMILES for tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one is COc1c(C(C)(C)C)cc(-c2nc(C3CCN(C(=O)Cn4c(=O)[nH]c5ccccc54)CC3)sc2Cl)cc1C(C)(C)C.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;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?

The InChIKey is FKIROWGOKVDGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O3S.C28H41ClN2O3S/c1-31(2,3)21-16-20(17-22(27(21)40-7)32(4,5)6)26-28(33)41-29(35-26)19-12-14-36(15-13-19)25(38)18-37-24-11-9-8-10-23(24)34-30(37)39;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/h8-11,16-17,19H,12-15,18H2,1-7H3,(H,34,39);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;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?

tert-butyl 4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one has a molecular weight of 1116.38 g/mol, XLogP of 15.30, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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;3-[2-[4-[5-chloro-4-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 158058383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).