2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide

C18H22N2O3 — CID 125163939

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide
SMILESCc1noc(C)c1CC(=O)NC[C@@H]1CCOc2ccccc2C1
InChIInChI=1S/C18H22N2O3/c1-12-16(13(2)23-20-12)10-18(21)19-11-14-7-8-22-17-6-4-3-5-15(17)9-14/h3-6,14H,7-11H2,1-2H3,(H,19,21)/t14-/m1/s1
InChIKeyXYLPBNUZPZNHFU-CQSZACIVSA-N
MW314.39 g/mol
LogP2.59
Rot. Bonds4

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide

2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide (PubChem CID 125163939) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide
PubChem CID125163939
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide
SMILESCc1noc(C)c1CC(=O)NC[C@@H]1CCOc2ccccc2C1
InChIInChI=1S/C18H22N2O3/c1-12-16(13(2)23-20-12)10-18(21)19-11-14-7-8-22-17-6-4-3-5-15(17)9-14/h3-6,14H,7-11H2,1-2H3,(H,19,21)/t14-/m1/s1
InChIKeyXYLPBNUZPZNHFU-CQSZACIVSA-N
XLogP2.59
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methyl-1,2-oxazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72901594
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 39236485
2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72909617
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
1,6-dimethyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
CID 118768778
3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide
CID 97206326
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038
N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 129366981
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-hydroxycyclohexyl)methyl]acetamide
CID 64929090
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 94466609
N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide
CID 97190743
3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 125155736

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide (CID 125163939) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide is Cc1noc(C)c1CC(=O)NC[C@@H]1CCOc2ccccc2C1.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide?
The InChIKey is XYLPBNUZPZNHFU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-16(13(2)23-20-12)10-18(21)19-11-14-7-8-22-17-6-4-3-5-15(17)9-14/h3-6,14H,7-11H2,1-2H3,(H,19,21)/t14-/m1/s1.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide has a molecular weight of 314.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide is sourced from PubChem (CID 125163939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).