2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine

C26H38N6OS — CID 155521973

IUPAC2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(OCCCCN3CCC4CCCCC4C3)cc2)nc1C
InChIInChI=1S/C26H38N6OS/c1-18-24(19(2)30-31-26(27)28)34-25(29-18)21-9-11-23(12-10-21)33-16-6-5-14-32-15-13-20-7-3-4-8-22(20)17-32/h9-12,20,22H,3-8,13-17H2,1-2H3,(H4,27,28,31)/b30-19+
InChIKeyAMICXDULWDSGFX-NDZAJKAJSA-N
MW482.70 g/mol
LogP4.79
Rot. Bonds9

About 2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine

2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine (PubChem CID 155521973) has the molecular formula C26H38N6OS and a molecular weight of 482.70 g/mol. Its IUPAC name is 2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
PubChem CID155521973
Molecular FormulaC26H38N6OS
Molecular Weight482.70 g/mol
Exact Mass482.28
IUPAC Name2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(OCCCCN3CCC4CCCCC4C3)cc2)nc1C
InChIInChI=1S/C26H38N6OS/c1-18-24(19(2)30-31-26(27)28)34-25(29-18)21-9-11-23(12-10-21)33-16-6-5-14-32-15-13-20-7-3-4-8-22(20)17-32/h9-12,20,22H,3-8,13-17H2,1-2H3,(H4,27,28,31)/b30-19+
InChIKeyAMICXDULWDSGFX-NDZAJKAJSA-N
XLogP4.79
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.70
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 155556741
2-[(E)-1-[4-methyl-2-[4-[5-(1,3-thiazolidin-3-yl)pentoxy]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 155532618
2-[1-[2-(3-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 171396657
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119487802
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
2-[(E)-1-[2-(4-imidazol-1-ylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 155549560
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110888004
[4-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 52577841
1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355909
(2R)-1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370974
2-(4-ethoxyphenyl)-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 68629951
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119648772

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine (CID 155521973) is 2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1sc(-c2ccc(OCCCCN3CCC4CCCCC4C3)cc2)nc1C.
What is the InChIKey of 2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The InChIKey is AMICXDULWDSGFX-NDZAJKAJSA-N. The full InChI is InChI=1S/C26H38N6OS/c1-18-24(19(2)30-31-26(27)28)34-25(29-18)21-9-11-23(12-10-21)33-16-6-5-14-32-15-13-20-7-3-4-8-22(20)17-32/h9-12,20,22H,3-8,13-17H2,1-2H3,(H4,27,28,31)/b30-19+.
What are the key properties of 2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine has a molecular weight of 482.70 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine is sourced from PubChem (CID 155521973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).