tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C31H38FN7O5S2 — CID 170243264

About tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 170243264) has the molecular formula C31H38FN7O5S2 and a molecular weight of 671.82 g/mol. Its IUPAC name is tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 170243264
• Molecular Formula: C31H38FN7O5S2
• Molecular Weight: 671.82 g/mol
• Exact Mass: 671.24
• IUPAC Name: tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CC(=O)Nc1cccc(-c2nc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)sc2-c2ccnc(NC3CCS(=O)(=O)CC3)n2)c1F
• InChI: InChI=1S/C31H38FN7O5S2/c1-18(40)34-23-7-5-6-22(25(23)32)26-27(24-10-13-33-28(36-24)35-19-11-14-46(42,43)15-12-19)45-29(37-26)39-20-8-9-21(39)17-38(16-20)30(41)44-31(2,3)4/h5-7,10,13,19-21H,8-9,11-12,14-17H2,1-4H3,(H,34,40)(H,33,35,36)
• InChIKey: SAOHBFGLZMABGR-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 146.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.82
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 170243264) is tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(=O)Nc1cccc(-c2nc(N3C4CCC3CN(C(=O)OC(C)(C)C)C4)sc2-c2ccnc(NC3CCS(=O)(=O)CC3)n2)c1F.

What is the InChIKey of tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is SAOHBFGLZMABGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7O5S2/c1-18(40)34-23-7-5-6-22(25(23)32)26-27(24-10-13-33-28(36-24)35-19-11-14-46(42,43)15-12-19)45-29(37-26)39-20-8-9-21(39)17-38(16-20)30(41)44-31(2,3)4/h5-7,10,13,19-21H,8-9,11-12,14-17H2,1-4H3,(H,34,40)(H,33,35,36).

What are the key properties of tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 671.82 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 170243264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).