tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate

C25H26F3N5O4S — CID 58397407

IUPACtert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCCNC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C25H26F3N5O4S/c1-24(2,3)37-23(35)29-11-5-6-19(34)14-7-10-18-17(12-14)30-21(33(18)4)32-22-31-16-9-8-15(13-20(16)38-22)36-25(26,27)28/h7-10,12-13H,5-6,11H2,1-4H3,(H,29,35)(H,30,31,32)
InChIKeyITSDGPVJHNXPTO-UHFFFAOYSA-N
MW549.58 g/mol
LogP6.31
Rot. Bonds8

About tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate

tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate (PubChem CID 58397407) has the molecular formula C25H26F3N5O4S and a molecular weight of 549.58 g/mol. Its IUPAC name is tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate
PubChem CID58397407
Molecular FormulaC25H26F3N5O4S
Molecular Weight549.58 g/mol
Exact Mass549.17
IUPAC Nametert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCCNC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C25H26F3N5O4S/c1-24(2,3)37-23(35)29-11-5-6-19(34)14-7-10-18-17(12-14)30-21(33(18)4)32-22-31-16-9-8-15(13-20(16)38-22)36-25(26,27)28/h7-10,12-13H,5-6,11H2,1-4H3,(H,29,35)(H,30,31,32)
InChIKeyITSDGPVJHNXPTO-UHFFFAOYSA-N
XLogP6.31
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate (CID 58397407) is tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCCNC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate?
The InChIKey is ITSDGPVJHNXPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4S/c1-24(2,3)37-23(35)29-11-5-6-19(34)14-7-10-18-17(12-14)30-21(33(18)4)32-22-31-16-9-8-15(13-20(16)38-22)36-25(26,27)28/h7-10,12-13H,5-6,11H2,1-4H3,(H,29,35)(H,30,31,32).
What are the key properties of tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate has a molecular weight of 549.58 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 58397407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).