tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate

C32H37FN4O5S2 — CID 176675172

About tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate

tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate (PubChem CID 176675172) has the molecular formula C32H37FN4O5S2 and a molecular weight of 640.80 g/mol. Its IUPAC name is tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate
• PubChem CID: 176675172
• Molecular Formula: C32H37FN4O5S2
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.22
• IUPAC Name: tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(SN2CC3C(C#Cc4ccc(OCc5ccccc5)c(N5CC(=O)NS5=O)c4F)C3C2)CC1
• InChI: InChI=1S/C32H37FN4O5S2/c1-32(2,3)42-31(39)35-15-13-23(14-16-35)43-36-17-25-24(26(25)18-36)11-9-22-10-12-27(41-20-21-7-5-4-6-8-21)30(29(22)33)37-19-28(38)34-44(37)40/h4-8,10,12,23-26H,13-20H2,1-3H3,(H,34,38)
• InChIKey: YHMFCUXNLQCWLB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate (CID 176675172) is tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(SN2CC3C(C#Cc4ccc(OCc5ccccc5)c(N5CC(=O)NS5=O)c4F)C3C2)CC1.

What is the InChIKey of tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate?

The InChIKey is YHMFCUXNLQCWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O5S2/c1-32(2,3)42-31(39)35-15-13-23(14-16-35)43-36-17-25-24(26(25)18-36)11-9-22-10-12-27(41-20-21-7-5-4-6-8-21)30(29(22)33)37-19-28(38)34-44(37)40/h4-8,10,12,23-26H,13-20H2,1-3H3,(H,34,38).

What are the key properties of tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate?

tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate has a molecular weight of 640.80 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate is sourced from PubChem (CID 176675172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).