tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate

C30H47F2N5O2S — CID 143204227

About tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate

tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate (PubChem CID 143204227) has the molecular formula C30H47F2N5O2S and a molecular weight of 579.80 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate
• PubChem CID: 143204227
• Molecular Formula: C30H47F2N5O2S
• Molecular Weight: 579.80 g/mol
• Exact Mass: 579.34
• IUPAC Name: tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate
• SMILES: CN(SN1CCC(NC(=O)OC(C)(C)C)CC1)c1ccc2c(c1)nc(C(C)(C)C)n2CCC1CCC(F)(F)CC1
• InChI: InChI=1S/C30H47F2N5O2S/c1-28(2,3)26-34-24-20-23(8-9-25(24)37(26)19-12-21-10-15-30(31,32)16-11-21)35(7)40-36-17-13-22(14-18-36)33-27(38)39-29(4,5)6/h8-9,20-22H,10-19H2,1-7H3,(H,33,38)
• InChIKey: SYLPGUCZLRNKMK-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.80
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate (CID 143204227) is tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate is CN(SN1CCC(NC(=O)OC(C)(C)C)CC1)c1ccc2c(c1)nc(C(C)(C)C)n2CCC1CCC(F)(F)CC1.

What is the InChIKey of tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate?

The InChIKey is SYLPGUCZLRNKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47F2N5O2S/c1-28(2,3)26-34-24-20-23(8-9-25(24)37(26)19-12-21-10-15-30(31,32)16-11-21)35(7)40-36-17-13-22(14-18-36)33-27(38)39-29(4,5)6/h8-9,20-22H,10-19H2,1-7H3,(H,33,38).

What are the key properties of tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate has a molecular weight of 579.80 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate is sourced from PubChem (CID 143204227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).