N-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide

C21H24FN5O3 — CID 135334775

IUPACN-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
SMILESN#CCNC(=O)C1CN(CCCCCNC(=O)c2cc(-c3ccc(F)cc3)on2)C1
InChIInChI=1S/C21H24FN5O3/c22-17-6-4-15(5-7-17)19-12-18(26-30-19)21(29)24-9-2-1-3-11-27-13-16(14-27)20(28)25-10-8-23/h4-7,12,16H,1-3,9-11,13-14H2,(H,24,29)(H,25,28)
InChIKeyLKOTUPYVHYGPLV-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.95
Rot. Bonds10

About N-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide

N-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 135334775) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is N-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID135334775
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC NameN-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
SMILESN#CCNC(=O)C1CN(CCCCCNC(=O)c2cc(-c3ccc(F)cc3)on2)C1
InChIInChI=1S/C21H24FN5O3/c22-17-6-4-15(5-7-17)19-12-18(26-30-19)21(29)24-9-2-1-3-11-27-13-16(14-27)20(28)25-10-8-23/h4-7,12,16H,1-3,9-11,13-14H2,(H,24,29)(H,25,28)
InChIKeyLKOTUPYVHYGPLV-UHFFFAOYSA-N
XLogP1.95
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-N-[5-[3-(methylsulfanylamino)azetidin-1-yl]pentyl]-1,2-oxazole-3-carboxamide
CID 142434206
methyl 5-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]pentanoate
CID 121255246
5-(4-fluorophenyl)-N-(4-sulfanylbutyl)-1,2-oxazole-3-carboxamide
CID 127025539
methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate
CID 135334759
5-(4-fluorophenyl)-N-[3-(5-methylpyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
CID 19327900
5-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-1,2-oxazole-3-carboxamide
CID 99600147
1-[7-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-7-oxoheptyl]-N-[(1S,2S)-2-hydroxycyclopentyl]azetidine-3-carboxamide
CID 147015573
5-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,2-oxazole-3-carboxamide
CID 121255629
5-(4-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
CID 24738316
5-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1,2-oxazole-3-carboxamide
CID 19295789
N-[5-[3-[(4-hydroxyoxolan-3-yl)carbamoyl]azetidin-1-yl]pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 146446965
N-butyl-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3244327

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide (CID 135334775) is N-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide is N#CCNC(=O)C1CN(CCCCCNC(=O)c2cc(-c3ccc(F)cc3)on2)C1.
What is the InChIKey of N-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is LKOTUPYVHYGPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c22-17-6-4-15(5-7-17)19-12-18(26-30-19)21(29)24-9-2-1-3-11-27-13-16(14-27)20(28)25-10-8-23/h4-7,12,16H,1-3,9-11,13-14H2,(H,24,29)(H,25,28).
What are the key properties of N-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide?
N-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(cyanomethylcarbamoyl)azetidin-1-yl]pentyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135334775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).