tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

C32H36F2N6O5S2 — CID 123432253

About tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (PubChem CID 123432253) has the molecular formula C32H36F2N6O5S2 and a molecular weight of 686.81 g/mol. Its IUPAC name is tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• PubChem CID: 123432253
• Molecular Formula: C32H36F2N6O5S2
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.22
• IUPAC Name: tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2sccc2c1N1CCCC(NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C32H36F2N6O5S2/c1-31(2,3)44-29(42)36-17-9-8-13-40(16-17)24-18-12-14-46-26(18)35-15-21(24)37-25(41)23-28(39-30(43)45-32(4,5)6)47-27(38-23)22-19(33)10-7-11-20(22)34/h7,10-12,14-15,17H,8-9,13,16H2,1-6H3,(H,36,42)(H,37,41)(H,39,43)
• InChIKey: PSXIRMYAQFYFPL-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 134.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (CID 123432253) is tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2sccc2c1N1CCCC(NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

The InChIKey is PSXIRMYAQFYFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O5S2/c1-31(2,3)44-29(42)36-17-9-8-13-40(16-17)24-18-12-14-46-26(18)35-15-21(24)37-25(41)23-28(39-30(43)45-32(4,5)6)47-27(38-23)22-19(33)10-7-11-20(22)34/h7,10-12,14-15,17H,8-9,13,16H2,1-6H3,(H,36,42)(H,37,41)(H,39,43).

What are the key properties of tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?

tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate has a molecular weight of 686.81 g/mol, XLogP of 7.79, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 123432253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).