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

C19H22N6O6S — CID 55625614

IUPAC5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)CC1
InChIInChI=1S/C19H22N6O6S/c1-13-18(14(2)30-21-13)32(28,29)24-8-4-7-23(9-10-24)12-17-20-19(22-31-17)15-5-3-6-16(11-15)25(26)27/h3,5-6,11H,4,7-10,12H2,1-2H3
InChIKeyQQMOQWZYIWXQRZ-UHFFFAOYSA-N
MW462.49 g/mol
LogP2.15
Rot. Bonds6

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

5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 55625614) has the molecular formula C19H22N6O6S and a molecular weight of 462.49 g/mol. Its IUPAC name is 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID55625614
Molecular FormulaC19H22N6O6S
Molecular Weight462.49 g/mol
Exact Mass462.13
IUPAC Name5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)CC1
InChIInChI=1S/C19H22N6O6S/c1-13-18(14(2)30-21-13)32(28,29)24-8-4-7-23(9-10-24)12-17-20-19(22-31-17)15-5-3-6-16(11-15)25(26)27/h3,5-6,11H,4,7-10,12H2,1-2H3
InChIKeyQQMOQWZYIWXQRZ-UHFFFAOYSA-N
XLogP2.15
TPSA148.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55626696
5-[(4-benzylsulfonylpiperazin-1-yl)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55625629
5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906393
5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55735194
3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55626475
3,5-dimethyl-4-[[4-(4-nitrophenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 30159035
4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 126771007
4-[[4-[(6-chloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 31036115
3,5-dimethyl-4-[4-(quinolin-8-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 16621991
4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 75418937
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 7016183
3,5-dimethyl-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 17060357

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 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) is 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole is Cc1noc(C)c1S(=O)(=O)N1CCCN(Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)CC1.
What is the InChIKey of 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is QQMOQWZYIWXQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O6S/c1-13-18(14(2)30-21-13)32(28,29)24-8-4-7-23(9-10-24)12-17-20-19(22-31-17)15-5-3-6-16(11-15)25(26)27/h3,5-6,11H,4,7-10,12H2,1-2H3.
What are the key properties of 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 462.49 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 55625614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).