N-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide

C36H30F2N8O6S — CID 131991859

IUPACN-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCNC(=O)c1cc(-c2ccc(-c3ccc(C(=O)NCCCNC(=O)c4cc(-c5ccccc5)on4)c(F)n3)s2)on1)c1cncc(F)c1
InChIInChI=1S/C36H30F2N8O6S/c37-23-16-22(19-39-20-23)33(47)40-12-4-14-43-36(50)27-18-29(52-46-27)31-11-10-30(53-31)25-9-8-24(32(38)44-25)34(48)41-13-5-15-42-35(49)26-17-28(51-45-26)21-6-2-1-3-7-21/h1-3,6-11,16-20H,4-5,12-15H2,(H,40,47)(H,41,48)(H,42,49)(H,43,50)
InChIKeyHZQJVCQWDNMTIE-UHFFFAOYSA-N
MW740.75 g/mol
LogP4.89
Rot. Bonds15

About N-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide

N-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 131991859) has the molecular formula C36H30F2N8O6S and a molecular weight of 740.75 g/mol. Its IUPAC name is N-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID131991859
Molecular FormulaC36H30F2N8O6S
Molecular Weight740.75 g/mol
Exact Mass740.20
IUPAC NameN-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCNC(=O)c1cc(-c2ccc(-c3ccc(C(=O)NCCCNC(=O)c4cc(-c5ccccc5)on4)c(F)n3)s2)on1)c1cncc(F)c1
InChIInChI=1S/C36H30F2N8O6S/c37-23-16-22(19-39-20-23)33(47)40-12-4-14-43-36(50)27-18-29(52-46-27)31-11-10-30(53-31)25-9-8-24(32(38)44-25)34(48)41-13-5-15-42-35(49)26-17-28(51-45-26)21-6-2-1-3-7-21/h1-3,6-11,16-20H,4-5,12-15H2,(H,40,47)(H,41,48)(H,42,49)(H,43,50)
InChIKeyHZQJVCQWDNMTIE-UHFFFAOYSA-N
XLogP4.89
TPSA194.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.75
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 131991859) is N-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide is O=C(NCCCNC(=O)c1cc(-c2ccc(-c3ccc(C(=O)NCCCNC(=O)c4cc(-c5ccccc5)on4)c(F)n3)s2)on1)c1cncc(F)c1.
What is the InChIKey of N-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is HZQJVCQWDNMTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F2N8O6S/c37-23-16-22(19-39-20-23)33(47)40-12-4-14-43-36(50)27-18-29(52-46-27)31-11-10-30(53-31)25-9-8-24(32(38)44-25)34(48)41-13-5-15-42-35(49)26-17-28(51-45-26)21-6-2-1-3-7-21/h1-3,6-11,16-20H,4-5,12-15H2,(H,40,47)(H,41,48)(H,42,49)(H,43,50).
What are the key properties of N-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 740.75 g/mol, XLogP of 4.89, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-fluoro-6-[5-[3-[3-[(5-fluoropyridine-3-carbonyl)amino]propylcarbamoyl]-1,2-oxazol-5-yl]thiophen-2-yl]pyridine-3-carbonyl]amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 131991859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).