N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide

C18H17F2N3O5 — CID 123631940

IUPACN-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NOCC(O)CO)cc3ocnc3c2F)c(F)c1
InChIInChI=1S/C18H17F2N3O5/c1-9-2-3-13(12(19)4-9)22-16-11(18(26)23-28-7-10(25)6-24)5-14-17(15(16)20)21-8-27-14/h2-5,8,10,22,24-25H,6-7H2,1H3,(H,23,26)
InChIKeyPENQUOLTQRLLSM-UHFFFAOYSA-N
MW393.35 g/mol
LogP2.17
Rot. Bonds7

About N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide

N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide (PubChem CID 123631940) has the molecular formula C18H17F2N3O5 and a molecular weight of 393.35 g/mol. Its IUPAC name is N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide
PubChem CID123631940
Molecular FormulaC18H17F2N3O5
Molecular Weight393.35 g/mol
Exact Mass393.11
IUPAC NameN-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NOCC(O)CO)cc3ocnc3c2F)c(F)c1
InChIInChI=1S/C18H17F2N3O5/c1-9-2-3-13(12(19)4-9)22-16-11(18(26)23-28-7-10(25)6-24)5-14-17(15(16)20)21-8-27-14/h2-5,8,10,22,24-25H,6-7H2,1H3,(H,23,26)
InChIKeyPENQUOLTQRLLSM-UHFFFAOYSA-N
XLogP2.17
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide
CID 143019240
N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-methylanilino)-5-methylthieno[2,3-b]pyridine-3-carboxamide
CID 142476290
N-(2,3-dihydroxypropoxy)-7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane
CID 143806427
4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 143922222
5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide
CID 167133101
5-chloro-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxybutoxy)benzamide
CID 22271671
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-(formamidomethyl)-N-(2-hydroxyethoxy)benzamide
CID 143173044
N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 123903956
2-(2-chloro-4-iodoanilino)-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
CID 45481529
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-[(Z)-2-hydroxyethoxyiminomethyl]benzamide
CID 143019291
N-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide
CID 91275168

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide (CID 123631940) is N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide is Cc1ccc(Nc2c(C(=O)NOCC(O)CO)cc3ocnc3c2F)c(F)c1.
What is the InChIKey of N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide?
The InChIKey is PENQUOLTQRLLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O5/c1-9-2-3-13(12(19)4-9)22-16-11(18(26)23-28-7-10(25)6-24)5-14-17(15(16)20)21-8-27-14/h2-5,8,10,22,24-25H,6-7H2,1H3,(H,23,26).
What are the key properties of N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide?
N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide has a molecular weight of 393.35 g/mol, XLogP of 2.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 123631940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).