tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C31H31N5O3S — CID 134277616

IUPACtert-butyl 2-[2-[[5-(4-cyanophenyl)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(-c5ccc(C#N)cc5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C31H31N5O3S/c1-30(2,3)39-29(38)35-15-14-31(19-35)16-22(17-31)36-24-7-5-4-6-23(24)33-28(36)34-27(37)26-13-12-25(40-26)21-10-8-20(18-32)9-11-21/h4-13,22H,14-17,19H2,1-3H3,(H,33,34,37)
InChIKeyBFCUQYUIWGZFKR-UHFFFAOYSA-N
MW553.69 g/mol
LogP6.85
Rot. Bonds4

About tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 134277616) has the molecular formula C31H31N5O3S and a molecular weight of 553.69 g/mol. Its IUPAC name is tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID134277616
Molecular FormulaC31H31N5O3S
Molecular Weight553.69 g/mol
Exact Mass553.21
IUPAC Nametert-butyl 2-[2-[[5-(4-cyanophenyl)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(-c5ccc(C#N)cc5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C31H31N5O3S/c1-30(2,3)39-29(38)35-15-14-31(19-35)16-22(17-31)36-24-7-5-4-6-23(24)33-28(36)34-27(37)26-13-12-25(40-26)21-10-8-20(18-32)9-11-21/h4-13,22H,14-17,19H2,1-3H3,(H,33,34,37)
InChIKeyBFCUQYUIWGZFKR-UHFFFAOYSA-N
XLogP6.85
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 134277616) is tert-butyl 2-[2-[[5-(4-cyanophenyl)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-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[5-(4-cyanophenyl)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(-c5ccc(C#N)cc5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is BFCUQYUIWGZFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3S/c1-30(2,3)39-29(38)35-15-14-31(19-35)16-22(17-31)36-24-7-5-4-6-23(24)33-28(36)34-27(37)26-13-12-25(40-26)21-10-8-20(18-32)9-11-21/h4-13,22H,14-17,19H2,1-3H3,(H,33,34,37).
What are the key properties of tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 553.69 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 134277616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).