tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C25H28F2N4O3S — CID 134277848

IUPACtert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C25H28F2N4O3S/c1-24(2,3)34-23(33)30-11-10-25(14-30)12-15(13-25)31-17-7-5-4-6-16(17)28-22(31)29-21(32)19-9-8-18(35-19)20(26)27/h4-9,15,20H,10-14H2,1-3H3,(H,28,29,32)
InChIKeyIZINPEAAPVJCBB-UHFFFAOYSA-N
MW502.59 g/mol
LogP6.25
Rot. Bonds4

About tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 134277848) has the molecular formula C25H28F2N4O3S and a molecular weight of 502.59 g/mol. Its IUPAC name is tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID134277848
Molecular FormulaC25H28F2N4O3S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Nametert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C25H28F2N4O3S/c1-24(2,3)34-23(33)30-11-10-25(14-30)12-15(13-25)31-17-7-5-4-6-16(17)28-22(31)29-21(32)19-9-8-18(35-19)20(26)27/h4-9,15,20H,10-14H2,1-3H3,(H,28,29,32)
InChIKeyIZINPEAAPVJCBB-UHFFFAOYSA-N
XLogP6.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 134277848) is tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4ccccc43)C2)C1.
What is the InChIKey of tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is IZINPEAAPVJCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3S/c1-24(2,3)34-23(33)30-11-10-25(14-30)12-15(13-25)31-17-7-5-4-6-16(17)28-22(31)29-21(32)19-9-8-18(35-19)20(26)27/h4-9,15,20H,10-14H2,1-3H3,(H,28,29,32).
What are the key properties of tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 502.59 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 134277848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).