tert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C27H28FN5O4S — CID 134277597

IUPACtert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)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(-c5cnco5)s4)nc4cc(F)ccc43)C2)C1
InChIInChI=1S/C27H28FN5O4S/c1-26(2,3)37-25(35)32-9-8-27(14-32)11-17(12-27)33-19-5-4-16(28)10-18(19)30-24(33)31-23(34)22-7-6-21(38-22)20-13-29-15-36-20/h4-7,10,13,15,17H,8-9,11-12,14H2,1-3H3,(H,30,31,34)
InChIKeySUQLBMQIIQIZSV-UHFFFAOYSA-N
MW537.62 g/mol
LogP6.11
Rot. Bonds4

About tert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 134277597) has the molecular formula C27H28FN5O4S and a molecular weight of 537.62 g/mol. Its IUPAC name is tert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID134277597
Molecular FormulaC27H28FN5O4S
Molecular Weight537.62 g/mol
Exact Mass537.18
IUPAC Nametert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)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(-c5cnco5)s4)nc4cc(F)ccc43)C2)C1
InChIInChI=1S/C27H28FN5O4S/c1-26(2,3)37-25(35)32-9-8-27(14-32)11-17(12-27)33-19-5-4-16(28)10-18(19)30-24(33)31-23(34)22-7-6-21(38-22)20-13-29-15-36-20/h4-7,10,13,15,17H,8-9,11-12,14H2,1-3H3,(H,30,31,34)
InChIKeySUQLBMQIIQIZSV-UHFFFAOYSA-N
XLogP6.11
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 134277597) is tert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)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(-c5cnco5)s4)nc4cc(F)ccc43)C2)C1.
What is the InChIKey of tert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is SUQLBMQIIQIZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4S/c1-26(2,3)37-25(35)32-9-8-27(14-32)11-17(12-27)33-19-5-4-16(28)10-18(19)30-24(33)31-23(34)22-7-6-21(38-22)20-13-29-15-36-20/h4-7,10,13,15,17H,8-9,11-12,14H2,1-3H3,(H,30,31,34).
What are the key properties of tert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 537.62 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-fluoro-2-[[5-(1,3-oxazol-5-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 134277597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).