N-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide

C21H29FN2O4 — CID 122497472

IUPACN-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(C(C)C)oc3c2F)CC1
InChIInChI=1S/C21H29FN2O4/c1-12(2)21-24-17-9-10-18(19(22)20(17)28-21)27-16-7-5-15(6-8-16)26-11-13(3)23-14(4)25/h9-10,12-13,15-16H,5-8,11H2,1-4H3,(H,23,25)/t13-,15?,16?/m0/s1
InChIKeyFKMWQLNQSCEDGT-JEYLPNPQSA-N
MW392.47 g/mol
LogP4.32
Rot. Bonds7

About N-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497472) has the molecular formula C21H29FN2O4 and a molecular weight of 392.47 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497472
Molecular FormulaC21H29FN2O4
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC NameN-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(C(C)C)oc3c2F)CC1
InChIInChI=1S/C21H29FN2O4/c1-12(2)21-24-17-9-10-18(19(22)20(17)28-21)27-16-7-5-15(6-8-16)26-11-13(3)23-14(4)25/h9-10,12-13,15-16H,5-8,11H2,1-4H3,(H,23,25)/t13-,15?,16?/m0/s1
InChIKeyFKMWQLNQSCEDGT-JEYLPNPQSA-N
XLogP4.32
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide (CID 122497472) is N-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2ccc3nc(C(C)C)oc3c2F)CC1.
What is the InChIKey of N-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is FKMWQLNQSCEDGT-JEYLPNPQSA-N. The full InChI is InChI=1S/C21H29FN2O4/c1-12(2)21-24-17-9-10-18(19(22)20(17)28-21)27-16-7-5-15(6-8-16)26-11-13(3)23-14(4)25/h9-10,12-13,15-16H,5-8,11H2,1-4H3,(H,23,25)/t13-,15?,16?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 392.47 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]cyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).