N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide

C29H26FN5O3S — CID 155705142

IUPACN-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NC(CCCCNC(=O)c1c(O)cccc1F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIInChI=1S/C29H26FN5O3S/c30-21-8-5-10-24(36)26(21)29(38)32-13-4-3-9-22(35-28(37)25-16-31-17-39-25)27-33-15-23(34-27)20-12-11-18-6-1-2-7-19(18)14-20/h1-2,5-8,10-12,14-17,22,36H,3-4,9,13H2,(H,32,38)(H,33,34)(H,35,37)
InChIKeyBBLOAIWXSMVTHJ-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.60
Rot. Bonds10

About N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide

N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (PubChem CID 155705142) has the molecular formula C29H26FN5O3S and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
PubChem CID155705142
Molecular FormulaC29H26FN5O3S
Molecular Weight543.62 g/mol
Exact Mass543.17
IUPAC NameN-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NC(CCCCNC(=O)c1c(O)cccc1F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIInChI=1S/C29H26FN5O3S/c30-21-8-5-10-24(36)26(21)29(38)32-13-4-3-9-22(35-28(37)25-16-31-17-39-25)27-33-15-23(34-27)20-12-11-18-6-1-2-7-19(18)14-20/h1-2,5-8,10-12,14-17,22,36H,3-4,9,13H2,(H,32,38)(H,33,34)(H,35,37)
InChIKeyBBLOAIWXSMVTHJ-UHFFFAOYSA-N
XLogP5.60
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (CID 155705142) is N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is O=C(NC(CCCCNC(=O)c1c(O)cccc1F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1.
What is the InChIKey of N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The InChIKey is BBLOAIWXSMVTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3S/c30-21-8-5-10-24(36)26(21)29(38)32-13-4-3-9-22(35-28(37)25-16-31-17-39-25)27-33-15-23(34-27)20-12-11-18-6-1-2-7-19(18)14-20/h1-2,5-8,10-12,14-17,22,36H,3-4,9,13H2,(H,32,38)(H,33,34)(H,35,37).
What are the key properties of N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 5.60, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-fluoro-6-hydroxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155705142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).