tert-butyl N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate

C27H31N5O3S — CID 166762375

About tert-butyl N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate

tert-butyl N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate (PubChem CID 166762375) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate
• PubChem CID: 166762375
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: tert-butyl N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate
• SMILES: CCc1nccn1Cc1cc(-c2ccc(C#CC3C4CN(SNC(=O)OC(C)(C)C)CC34)cc2)on1
• InChI: InChI=1S/C27H31N5O3S/c1-5-25-28-12-13-31(25)15-20-14-24(35-29-20)19-9-6-18(7-10-19)8-11-21-22-16-32(17-23(21)22)36-30-26(33)34-27(2,3)4/h6-7,9-10,12-14,21-23H,5,15-17H2,1-4H3,(H,30,33)
• InChIKey: TYTZPLDUFNLISF-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 85.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate (CID 166762375) is tert-butyl N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate is CCc1nccn1Cc1cc(-c2ccc(C#CC3C4CN(SNC(=O)OC(C)(C)C)CC34)cc2)on1.

What is the InChIKey of tert-butyl N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate?

The InChIKey is TYTZPLDUFNLISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-5-25-28-12-13-31(25)15-20-14-24(35-29-20)19-9-6-18(7-10-19)8-11-21-22-16-32(17-23(21)22)36-30-26(33)34-27(2,3)4/h6-7,9-10,12-14,21-23H,5,15-17H2,1-4H3,(H,30,33).

What are the key properties of tert-butyl N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate?

tert-butyl N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate has a molecular weight of 505.64 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]carbamate is sourced from PubChem (CID 166762375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).