tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate

C24H26F6N4O4S — CID 175154070

About tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate

tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate (PubChem CID 175154070) has the molecular formula C24H26F6N4O4S and a molecular weight of 580.55 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate
• PubChem CID: 175154070
• Molecular Formula: C24H26F6N4O4S
• Molecular Weight: 580.55 g/mol
• Exact Mass: 580.16
• IUPAC Name: tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NN1CSC2=C1C(=O)C(Cc1ccc(C(F)(F)F)nc1)C=C2C(=O)NCCCC(F)(F)F
• InChI: InChI=1S/C24H26F6N4O4S/c1-22(2,3)38-21(37)33-34-12-39-19-15(20(36)31-8-4-7-23(25,26)27)10-14(18(35)17(19)34)9-13-5-6-16(32-11-13)24(28,29)30/h5-6,10-11,14H,4,7-9,12H2,1-3H3,(H,31,36)(H,33,37)
• InChIKey: XPHRPSFRJKCAOE-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.55
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate?

The IUPAC name of tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate (CID 175154070) is tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate is CC(C)(C)OC(=O)NN1CSC2=C1C(=O)C(Cc1ccc(C(F)(F)F)nc1)C=C2C(=O)NCCCC(F)(F)F.

What is the InChIKey of tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate?

The InChIKey is XPHRPSFRJKCAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N4O4S/c1-22(2,3)38-21(37)33-34-12-39-19-15(20(36)31-8-4-7-23(25,26)27)10-14(18(35)17(19)34)9-13-5-6-16(32-11-13)24(28,29)30/h5-6,10-11,14H,4,7-9,12H2,1-3H3,(H,31,36)(H,33,37).

What are the key properties of tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate?

tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate has a molecular weight of 580.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-dihydro-1,3-benzothiazol-3-yl]carbamate is sourced from PubChem (CID 175154070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).