N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide

C22H20FN3O3 — CID 167894387

IUPACN-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide
SMILESCN(C)CCn1c(=O)oc2ccc(NC(=O)c3ccc(F)c4ccccc34)cc21
InChIInChI=1S/C22H20FN3O3/c1-25(2)11-12-26-19-13-14(7-10-20(19)29-22(26)28)24-21(27)17-8-9-18(23)16-6-4-3-5-15(16)17/h3-10,13H,11-12H2,1-2H3,(H,24,27)
InChIKeyKPKAKAJAMKNWJT-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.70
Rot. Bonds5

About N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide

N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide (PubChem CID 167894387) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide
PubChem CID167894387
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC NameN-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide
SMILESCN(C)CCn1c(=O)oc2ccc(NC(=O)c3ccc(F)c4ccccc34)cc21
InChIInChI=1S/C22H20FN3O3/c1-25(2)11-12-26-19-13-14(7-10-20(19)29-22(26)28)24-21(27)17-8-9-18(23)16-6-4-3-5-15(16)17/h3-10,13H,11-12H2,1-2H3,(H,24,27)
InChIKeyKPKAKAJAMKNWJT-UHFFFAOYSA-N
XLogP3.70
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 167762954
2-amino-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-phenylpropanamide
CID 120596188
1-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-3-pyridin-2-ylurea
CID 51099669
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-(1-hydroxycyclopentyl)acetamide
CID 111432562
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-(4-fluorophenoxy)acetamide
CID 51128831
2-(2-aminoethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide
CID 120645695
4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride
CID 120940470
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride
CID 119869141
2-amino-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120799357
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119869173
3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one
CID 166202142
(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide
CID 120634766

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide (CID 167894387) is N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide is CN(C)CCn1c(=O)oc2ccc(NC(=O)c3ccc(F)c4ccccc34)cc21.
What is the InChIKey of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide?
The InChIKey is KPKAKAJAMKNWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-25(2)11-12-26-19-13-14(7-10-20(19)29-22(26)28)24-21(27)17-8-9-18(23)16-6-4-3-5-15(16)17/h3-10,13H,11-12H2,1-2H3,(H,24,27).
What are the key properties of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide?
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-fluoronaphthalene-1-carboxamide is sourced from PubChem (CID 167894387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).