ethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H30N4O2S — CID 145265750

IUPACethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(n1cnc3ccc(C(c4ccc(C)cc4)c4nccs4)cc31)C2
InChIInChI=1S/C28H30N4O2S/c1-3-34-28(33)32-21-9-10-22(32)16-23(15-21)31-17-30-24-11-8-20(14-25(24)31)26(27-29-12-13-35-27)19-6-4-18(2)5-7-19/h4-8,11-14,17,21-23,26H,3,9-10,15-16H2,1-2H3
InChIKeyYWELJZCVRGGXKB-UHFFFAOYSA-N
MW486.64 g/mol
LogP6.31
Rot. Bonds5

About ethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 145265750) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is ethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID145265750
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Nameethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(n1cnc3ccc(C(c4ccc(C)cc4)c4nccs4)cc31)C2
InChIInChI=1S/C28H30N4O2S/c1-3-34-28(33)32-21-9-10-22(32)16-23(15-21)31-17-30-24-11-8-20(14-25(24)31)26(27-29-12-13-35-27)19-6-4-18(2)5-7-19/h4-8,11-14,17,21-23,26H,3,9-10,15-16H2,1-2H3
InChIKeyYWELJZCVRGGXKB-UHFFFAOYSA-N
XLogP6.31
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 145265750) is ethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(n1cnc3ccc(C(c4ccc(C)cc4)c4nccs4)cc31)C2.
What is the InChIKey of ethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YWELJZCVRGGXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-3-34-28(33)32-21-9-10-22(32)16-23(15-21)31-17-30-24-11-8-20(14-25(24)31)26(27-29-12-13-35-27)19-6-4-18(2)5-7-19/h4-8,11-14,17,21-23,26H,3,9-10,15-16H2,1-2H3.
What are the key properties of ethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 486.64 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 145265750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).