N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide

C27H20FN5O4S — CID 45488044

IUPACN'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
SMILESCn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIInChI=1S/C27H20FN5O4S/c1-33-14-20(30-15-33)26(36)23-12-19-27(38-23)22(9-10-29-19)37-21-8-7-17(11-18(21)28)32-25(35)13-24(34)31-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3,(H,31,34)(H,32,35)
InChIKeySUYDWRHGHAJQHG-UHFFFAOYSA-N
MW529.55 g/mol
LogP5.16
Rot. Bonds8

About N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide

N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (PubChem CID 45488044) has the molecular formula C27H20FN5O4S and a molecular weight of 529.55 g/mol. Its IUPAC name is N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide.

Molecular Properties

Compound NameN'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
PubChem CID45488044
Molecular FormulaC27H20FN5O4S
Molecular Weight529.55 g/mol
Exact Mass529.12
IUPAC NameN'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
SMILESCn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIInChI=1S/C27H20FN5O4S/c1-33-14-20(30-15-33)26(36)23-12-19-27(38-23)22(9-10-29-19)37-21-8-7-17(11-18(21)28)32-25(35)13-24(34)31-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3,(H,31,34)(H,32,35)
InChIKeySUYDWRHGHAJQHG-UHFFFAOYSA-N
XLogP5.16
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylcarbamothioyl)-2-phenylacetamide
CID 24901704
3-(3-fluoro-4-{[2-(1-methyl-1H-imidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11713310
N-(4-(2-(1-ethyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 16040363
3-(4-{[2-(1-ethyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy}-3-fluorophenyl)-1-(2-phenylacetyl)thiourea
CID 24901705
3-(4-{[2-(1-ethyl-1H-imidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}-3-fluorophenyl)-1-(2-phenylacetyl)thiourea
CID 24901706
1-Imidazolidinecarboxamide, N-[4-[[2-(1-ethyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2-oxo-
CID 16040525
1,1-Cyclopropanedicarboxamide, N-[4-[[2-(1-ethyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy]-3-fluorophenyl]-N'-phenyl-
CID 16042707
N-(4-(2-(1-ethyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-fluorophenyl)-2-oxoimidazolidine-1-carboxamide
CID 16040526
N-(4-(2-(1-ethyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-methoxyphenyl)-2-oxoimidazolidine-1-carboxamide
CID 16040527
N-(4-(2-(1-(2-(dimethylamino)ethyl)-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 16040697
N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-2-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 16040699
N1-(4-(2-(1-ethyl-1H-imidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-N3-(2-methoxyphenyl)malonamide
CID 16040870

Frequently Asked Questions

What is the IUPAC name of N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
The IUPAC name of N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (CID 45488044) is N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide.
What is the SMILES notation for N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
The canonical SMILES for N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide is Cn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1.
What is the InChIKey of N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
The InChIKey is SUYDWRHGHAJQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O4S/c1-33-14-20(30-15-33)26(36)23-12-19-27(38-23)22(9-10-29-19)37-21-8-7-17(11-18(21)28)32-25(35)13-24(34)31-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3,(H,31,34)(H,32,35).
What are the key properties of N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?
N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide has a molecular weight of 529.55 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-4-[2-(1-methylimidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide is sourced from PubChem (CID 45488044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).