N-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate

C30H25F3N5O3S- — CID 155705129

IUPACN-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate
SMILESO=C(NCCCCC(/N=C(\[O-])c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C30H26F3N5O3S/c31-30(32,33)41-25-11-4-3-9-22(25)28(39)35-14-6-5-10-23(38-29(40)26-17-34-18-42-26)27-36-16-24(37-27)21-13-12-19-7-1-2-8-20(19)15-21/h1-4,7-9,11-13,15-18,23H,5-6,10,14H2,(H,35,39)(H,36,37)(H,38,40)/p-1
InChIKeyXOSRMYNAUMUONH-UHFFFAOYSA-M
MW592.62 g/mol
LogP6.03
Rot. Bonds11

About N-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate

N-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate (PubChem CID 155705129) has the molecular formula C30H25F3N5O3S- and a molecular weight of 592.62 g/mol. Its IUPAC name is N-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate.

Molecular Properties

Compound NameN-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate
PubChem CID155705129
Molecular FormulaC30H25F3N5O3S-
Molecular Weight592.62 g/mol
Exact Mass592.16
IUPAC NameN-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate
SMILESO=C(NCCCCC(/N=C(\[O-])c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C30H26F3N5O3S/c31-30(32,33)41-25-11-4-3-9-22(25)28(39)35-14-6-5-10-23(38-29(40)26-17-34-18-42-26)27-36-16-24(37-27)21-13-12-19-7-1-2-8-20(19)15-21/h1-4,7-9,11-13,15-18,23H,5-6,10,14H2,(H,35,39)(H,36,37)(H,38,40)/p-1
InChIKeyXOSRMYNAUMUONH-UHFFFAOYSA-M
XLogP6.03
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
CID 155289404
N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 74221849
N-[(1S)-5-[(2-hydroxy-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 162652548
N-[(1S)-5-[(2-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 162658937
N-[(1S)-5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 162671545
N-[(1S)-5-[(2-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 162652809
N-[(1S)-5-[(2-hydroxy-4-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 162661061
N-[(1S)-5-[(2-hydroxy-5-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 162667559
N-[(1S)-1-[5-(1-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 90149143
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboxamide
CID 162652074
N-(1,3-thiazol-2-ylmethyl)-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide
CID 71568069
US9877957, Example 74
CID 118930797

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate?
The IUPAC name of N-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate (CID 155705129) is N-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate.
What is the SMILES notation for N-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate?
The canonical SMILES for N-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate is O=C(NCCCCC(/N=C(\[O-])c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate?
The InChIKey is XOSRMYNAUMUONH-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H26F3N5O3S/c31-30(32,33)41-25-11-4-3-9-22(25)28(39)35-14-6-5-10-23(38-29(40)26-17-34-18-42-26)27-36-16-24(37-27)21-13-12-19-7-1-2-8-20(19)15-21/h1-4,7-9,11-13,15-18,23H,5-6,10,14H2,(H,35,39)(H,36,37)(H,38,40)/p-1.
What are the key properties of N-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate?
N-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate has a molecular weight of 592.62 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-[[2-(trifluoromethoxy)benzoyl]amino]pentyl]-1,3-thiazole-5-carboximidate is sourced from PubChem (CID 155705129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).