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

C27H33N5O4S — CID 134277605

IUPACtert-butyl 2-[2-[[5-(ethylcarbamoyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCNC(=O)c1ccc(C(=O)Nc2nc3ccccc3n2C2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)s1
InChIInChI=1S/C27H33N5O4S/c1-5-28-22(33)20-10-11-21(37-20)23(34)30-24-29-18-8-6-7-9-19(18)32(24)17-14-27(15-17)12-13-31(16-27)25(35)36-26(2,3)4/h6-11,17H,5,12-16H2,1-4H3,(H,28,33)(H,29,30,34)
InChIKeyKZTSJZSWOWXHHY-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.06
Rot. Bonds5

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

tert-butyl 2-[2-[[5-(ethylcarbamoyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 134277605) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is tert-butyl 2-[2-[[5-(ethylcarbamoyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[5-(ethylcarbamoyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID134277605
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC Nametert-butyl 2-[2-[[5-(ethylcarbamoyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCNC(=O)c1ccc(C(=O)Nc2nc3ccccc3n2C2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)s1
InChIInChI=1S/C27H33N5O4S/c1-5-28-22(33)20-10-11-21(37-20)23(34)30-24-29-18-8-6-7-9-19(18)32(24)17-14-27(15-17)12-13-31(16-27)25(35)36-26(2,3)4/h6-11,17H,5,12-16H2,1-4H3,(H,28,33)(H,29,30,34)
InChIKeyKZTSJZSWOWXHHY-UHFFFAOYSA-N
XLogP5.06
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[5-(ethylcarbamoyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[5-(ethylcarbamoyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 134277605) is tert-butyl 2-[2-[[5-(ethylcarbamoyl)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-(ethylcarbamoyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[5-(ethylcarbamoyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCNC(=O)c1ccc(C(=O)Nc2nc3ccccc3n2C2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)s1.
What is the InChIKey of tert-butyl 2-[2-[[5-(ethylcarbamoyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is KZTSJZSWOWXHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-5-28-22(33)20-10-11-21(37-20)23(34)30-24-29-18-8-6-7-9-19(18)32(24)17-14-27(15-17)12-13-31(16-27)25(35)36-26(2,3)4/h6-11,17H,5,12-16H2,1-4H3,(H,28,33)(H,29,30,34).
What are the key properties of tert-butyl 2-[2-[[5-(ethylcarbamoyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[2-[[5-(ethylcarbamoyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 523.66 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[5-(ethylcarbamoyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 134277605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).