(3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide

C18H21FN2O4 — CID 99819369

IUPAC(3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide
SMILESCc1noc(C)c1[C@@H](C)CC(=O)NCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C18H21FN2O4/c1-10(17-11(2)21-25-12(17)3)4-16(22)20-7-13-5-15(19)6-14-8-23-9-24-18(13)14/h5-6,10H,4,7-9H2,1-3H3,(H,20,22)/t10-/m0/s1
InChIKeyPYMLXUOJUXIXDP-JTQLQIEISA-N
MW348.37 g/mol
LogP3.11
Rot. Bonds5

About (3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide

(3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide (PubChem CID 99819369) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide.

Molecular Properties

Compound Name(3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide
PubChem CID99819369
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Name(3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide
SMILESCc1noc(C)c1[C@@H](C)CC(=O)NCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C18H21FN2O4/c1-10(17-11(2)21-25-12(17)3)4-16(22)20-7-13-5-15(19)6-14-8-23-9-24-18(13)14/h5-6,10H,4,7-9H2,1-3H3,(H,20,22)/t10-/m0/s1
InChIKeyPYMLXUOJUXIXDP-JTQLQIEISA-N
XLogP3.11
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide with MolForge

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Related Compounds

N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 2811101
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide
CID 2811098
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-hydroxy-2,3-dimethylbutyl)butanamide
CID 109379753
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-ethyl-2-hydroxybutyl)butanamide
CID 109379728
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-hydroxypropyl)butanamide
CID 109378471
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-propan-2-yloxypropanamide
CID 87017351
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18100022
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate
CID 170883507
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
CID 124606630
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[(2S)-3-hydroxy-2-methylpropyl]urea
CID 94555448
(6-fluoro-4H-1,3-benzodioxin-8-yl)methanol
CID 2779909

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide?
The IUPAC name of (3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide (CID 99819369) is (3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide.
What is the SMILES notation for (3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide?
The canonical SMILES for (3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide is Cc1noc(C)c1[C@@H](C)CC(=O)NCc1cc(F)cc2c1OCOC2.
What is the InChIKey of (3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide?
The InChIKey is PYMLXUOJUXIXDP-JTQLQIEISA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-10(17-11(2)21-25-12(17)3)4-16(22)20-7-13-5-15(19)6-14-8-23-9-24-18(13)14/h5-6,10H,4,7-9H2,1-3H3,(H,20,22)/t10-/m0/s1.
What are the key properties of (3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide?
(3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide has a molecular weight of 348.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]butanamide is sourced from PubChem (CID 99819369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).