tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate

C25H28FN5O3S — CID 59569058

About tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate

tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate (PubChem CID 59569058) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate
• PubChem CID: 59569058
• Molecular Formula: C25H28FN5O3S
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.19
• IUPAC Name: tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate
• SMILES: CC1SC(=O)N(CCNC(=O)OC(C)(C)C)N=C1c1ccc2c(c1)nc(-c1cccc(F)c1)n2C
• InChI: InChI=1S/C25H28FN5O3S/c1-15-21(29-31(24(33)35-15)12-11-27-23(32)34-25(2,3)4)16-9-10-20-19(14-16)28-22(30(20)5)17-7-6-8-18(26)13-17/h6-10,13-15H,11-12H2,1-5H3,(H,27,32)
• InChIKey: PXJUBMRJAGNFBA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 88.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate (CID 59569058) is tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate is CC1SC(=O)N(CCNC(=O)OC(C)(C)C)N=C1c1ccc2c(c1)nc(-c1cccc(F)c1)n2C.

What is the InChIKey of tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate?

The InChIKey is PXJUBMRJAGNFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-15-21(29-31(24(33)35-15)12-11-27-23(32)34-25(2,3)4)16-9-10-20-19(14-16)28-22(30(20)5)17-7-6-8-18(26)13-17/h6-10,13-15H,11-12H2,1-5H3,(H,27,32).

What are the key properties of tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate?

tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate has a molecular weight of 497.60 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[5-[2-(3-fluorophenyl)-1-methylbenzimidazol-5-yl]-6-methyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]carbamate is sourced from PubChem (CID 59569058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).