azocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone

C23H32N4OS — CID 42594219

IUPACazocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
SMILESO=C(c1nc2sccn2c1CNCC[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCCCCCC1
InChIInChI=1S/C23H32N4OS/c28-22(26-10-4-2-1-3-5-11-26)21-20(27-12-13-29-23(27)25-21)16-24-9-8-19-15-17-6-7-18(19)14-17/h6-7,12-13,17-19,24H,1-5,8-11,14-16H2/t17-,18+,19-/m1/s1
InChIKeyPPRUUKUQYTWGKA-CEXWTWQISA-N
MW412.60 g/mol
LogP4.49
Rot. Bonds6

About azocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone

azocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone (PubChem CID 42594219) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is azocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
PubChem CID42594219
Molecular FormulaC23H32N4OS
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Nameazocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
SMILESO=C(c1nc2sccn2c1CNCC[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCCCCCC1
InChIInChI=1S/C23H32N4OS/c28-22(26-10-4-2-1-3-5-11-26)21-20(27-12-13-29-23(27)25-21)16-24-9-8-19-15-17-6-7-18(19)14-17/h6-7,12-13,17-19,24H,1-5,8-11,14-16H2/t17-,18+,19-/m1/s1
InChIKeyPPRUUKUQYTWGKA-CEXWTWQISA-N
XLogP4.49
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone?
The IUPAC name of azocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone (CID 42594219) is azocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone.
What is the SMILES notation for azocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone?
The canonical SMILES for azocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone is O=C(c1nc2sccn2c1CNCC[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCCCCCC1.
What is the InChIKey of azocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone?
The InChIKey is PPRUUKUQYTWGKA-CEXWTWQISA-N. The full InChI is InChI=1S/C23H32N4OS/c28-22(26-10-4-2-1-3-5-11-26)21-20(27-12-13-29-23(27)25-21)16-24-9-8-19-15-17-6-7-18(19)14-17/h6-7,12-13,17-19,24H,1-5,8-11,14-16H2/t17-,18+,19-/m1/s1.
What are the key properties of azocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone?
azocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone has a molecular weight of 412.60 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[5-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethylamino]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone is sourced from PubChem (CID 42594219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).