3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole

C16H20N4O5S — CID 30159035

IUPAC3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H20N4O5S/c1-12-16(13(2)25-17-12)26(23,24)19-9-3-8-18(10-11-19)14-4-6-15(7-5-14)20(21)22/h4-7H,3,8-11H2,1-2H3
InChIKeyIJDRVVKQAMYENV-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.10
Rot. Bonds4

About 3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole

3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole (PubChem CID 30159035) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
PubChem CID30159035
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Name3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H20N4O5S/c1-12-16(13(2)25-17-12)26(23,24)19-9-3-8-18(10-11-19)14-4-6-15(7-5-14)20(21)22/h4-7H,3,8-11H2,1-2H3
InChIKeyIJDRVVKQAMYENV-UHFFFAOYSA-N
XLogP2.10
TPSA109.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 75461716
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55451854
3,5-dimethyl-4-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 113077780
3,5-dimethyl-4-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 121053065
3,5-dimethyl-4-[[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 133481686
3,5-dimethyl-4-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 121053093
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3341324
1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 133282675
5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55625614
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396530
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27364436

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole (CID 30159035) is 3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
The InChIKey is IJDRVVKQAMYENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-12-16(13(2)25-17-12)26(23,24)19-9-3-8-18(10-11-19)14-4-6-15(7-5-14)20(21)22/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole has a molecular weight of 380.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole is sourced from PubChem (CID 30159035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).