N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide

C22H23FN6O3 — CID 68682761

IUPACN-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
SMILESCC(=O)N1CCCN(c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)CC1
InChIInChI=1S/C22H23FN6O3/c1-15(30)28-11-4-12-29(14-13-28)17-9-7-16(8-10-17)24-20(31)21-26-27-22(32-21)25-19-6-3-2-5-18(19)23/h2-3,5-10H,4,11-14H2,1H3,(H,24,31)(H,25,27)
InChIKeyPVMUBROBOJPGND-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.26
Rot. Bonds5

About N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide

N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 68682761) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
PubChem CID68682761
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC NameN-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
SMILESCC(=O)N1CCCN(c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)CC1
InChIInChI=1S/C22H23FN6O3/c1-15(30)28-11-4-12-29(14-13-28)17-9-7-16(8-10-17)24-20(31)21-26-27-22(32-21)25-19-6-3-2-5-18(19)23/h2-3,5-10H,4,11-14H2,1H3,(H,24,31)(H,25,27)
InChIKeyPVMUBROBOJPGND-UHFFFAOYSA-N
XLogP3.26
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 68682202
N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(naphthalen-2-ylamino)-1,3,4-oxadiazole-2-carboxamide
CID 68684136
4-[5-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 68684583
N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 59464141
5-(2-fluoroanilino)-N-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 59464215
2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid
CID 68686576
N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-[[2-(1-benzothiophen-3-yl)acetyl]amino]-1,3,4-oxadiazole-2-carboxamide
CID 15981023
[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea
CID 169357151
2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109336754
N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 59464165
4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]piperazine-1-carboxylic acid
CID 69450119
5-(2-fluoroanilino)-N-[4-[4-(2-hydroxyethyl)cyclohexyl]phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 59464071

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide (CID 68682761) is N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide is CC(=O)N1CCCN(c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)CC1.
What is the InChIKey of N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is PVMUBROBOJPGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-15(30)28-11-4-12-29(14-13-28)17-9-7-16(8-10-17)24-20(31)21-26-27-22(32-21)25-19-6-3-2-5-18(19)23/h2-3,5-10H,4,11-14H2,1H3,(H,24,31)(H,25,27).
What are the key properties of N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide?
N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 438.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 68682761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).