N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide

C23H32N4O5S — CID 55451941

IUPACN-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C(NC(=O)Cc2ccccc2)C(C)C)CC1
InChIInChI=1S/C23H32N4O5S/c1-16(2)21(24-20(28)15-19-9-6-5-7-10-19)23(29)26-11-8-12-27(14-13-26)33(30,31)22-17(3)25-32-18(22)4/h5-7,9-10,16,21H,8,11-15H2,1-4H3,(H,24,28)
InChIKeyCCJNKLDQJVHZIJ-UHFFFAOYSA-N
MW476.60 g/mol
LogP1.90
Rot. Bonds7

About N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide

N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (PubChem CID 55451941) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
PubChem CID55451941
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC NameN-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C(NC(=O)Cc2ccccc2)C(C)C)CC1
InChIInChI=1S/C23H32N4O5S/c1-16(2)21(24-20(28)15-19-9-6-5-7-10-19)23(29)26-11-8-12-27(14-13-26)33(30,31)22-17(3)25-32-18(22)4/h5-7,9-10,16,21H,8,11-15H2,1-4H3,(H,24,28)
InChIKeyCCJNKLDQJVHZIJ-UHFFFAOYSA-N
XLogP1.90
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 119275466
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812047
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
N-[(2R)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 33045636
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 27733634
(2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 17481067
N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 41153208
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110811197
2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 45354210
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 51274962
3,5-dimethyl-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-1,2-oxazole-4-sulfonamide
CID 110347343
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 43034683

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The IUPAC name of N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (CID 55451941) is N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C(NC(=O)Cc2ccccc2)C(C)C)CC1.
What is the InChIKey of N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The InChIKey is CCJNKLDQJVHZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-16(2)21(24-20(28)15-19-9-6-5-7-10-19)23(29)26-11-8-12-27(14-13-26)33(30,31)22-17(3)25-32-18(22)4/h5-7,9-10,16,21H,8,11-15H2,1-4H3,(H,24,28).
What are the key properties of N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide has a molecular weight of 476.60 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 55451941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).