[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone

C17H23N3O5S — CID 46404584

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone
SMILESCCc1ccc(C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)o1
InChIInChI=1S/C17H23N3O5S/c1-4-14-6-7-15(24-14)17(21)19-8-5-9-20(11-10-19)26(22,23)16-12(2)18-25-13(16)3/h6-7H,4-5,8-11H2,1-3H3
InChIKeyCQOZQYDZJHIIJB-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.98
Rot. Bonds4

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone (PubChem CID 46404584) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone
PubChem CID46404584
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone
SMILESCCc1ccc(C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)o1
InChIInChI=1S/C17H23N3O5S/c1-4-14-6-7-15(24-14)17(21)19-8-5-9-20(11-10-19)26(22,23)16-12(2)18-25-13(16)3/h6-7H,4-5,8-11H2,1-3H3
InChIKeyCQOZQYDZJHIIJB-UHFFFAOYSA-N
XLogP1.98
TPSA96.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 27733634
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(thiadiazol-5-yl)methanone
CID 128936423
(4-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697352
1-benzofuran-2-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151007
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046598
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 41362332
(2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 41362911
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 55929893
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 51274962
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812047
(2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 17481067

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone (CID 46404584) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone is CCc1ccc(C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)o1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone?
The InChIKey is CQOZQYDZJHIIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-4-14-6-7-15(24-14)17(21)19-8-5-9-20(11-10-19)26(22,23)16-12(2)18-25-13(16)3/h6-7H,4-5,8-11H2,1-3H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone has a molecular weight of 381.45 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-ethylfuran-2-yl)methanone is sourced from PubChem (CID 46404584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).