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

C29H31N5O3S — CID 134277808

IUPACtert-butyl 2-[2-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccncc5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C29H31N5O3S/c1-28(2,3)37-27(36)33-15-12-29(18-33)16-20(17-29)34-22-7-5-4-6-21(22)31-26(34)32-25(35)24-9-8-23(38-24)19-10-13-30-14-11-19/h4-11,13-14,20H,12,15-18H2,1-3H3,(H,31,32,35)
InChIKeyABHJNUJEZQEEKQ-UHFFFAOYSA-N
MW529.67 g/mol
LogP6.37
Rot. Bonds4

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

tert-butyl 2-[2-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 134277808) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is tert-butyl 2-[2-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID134277808
Molecular FormulaC29H31N5O3S
Molecular Weight529.67 g/mol
Exact Mass529.21
IUPAC Nametert-butyl 2-[2-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccncc5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C29H31N5O3S/c1-28(2,3)37-27(36)33-15-12-29(18-33)16-20(17-29)34-22-7-5-4-6-21(22)31-26(34)32-25(35)24-9-8-23(38-24)19-10-13-30-14-11-19/h4-11,13-14,20H,12,15-18H2,1-3H3,(H,31,32,35)
InChIKeyABHJNUJEZQEEKQ-UHFFFAOYSA-N
XLogP6.37
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 56.37
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-pyridin-4-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 134277808) is tert-butyl 2-[2-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(5-pyridin-4-ylthiophene-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(-c5ccncc5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of tert-butyl 2-[2-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is ABHJNUJEZQEEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-28(2,3)37-27(36)33-15-12-29(18-33)16-20(17-29)34-22-7-5-4-6-21(22)31-26(34)32-25(35)24-9-8-23(38-24)19-10-13-30-14-11-19/h4-11,13-14,20H,12,15-18H2,1-3H3,(H,31,32,35).
What are the key properties of tert-butyl 2-[2-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[2-[(5-pyridin-4-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 529.67 g/mol, XLogP of 6.37, 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-pyridin-4-ylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 134277808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).