3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate

C49H54Br3F3N18O14S — CID 157216812

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(N)CC1.NS(=O)(=O)NCC1CCC(Nc2nonc2C(Cc2ccc(F)c(Br)c2)=NO)CC1.Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.O=c1onc(-c2nonc2[N+](=O)[O-])n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C17H22BrFN6O4S.C12H24N2O2.C10H3BrFN5O5.C10H5BrFN5O3/c18-13-7-11(3-6-14(13)19)8-15(23-26)16-17(25-29-24-16)22-12-4-1-10(2-5-12)9-21-30(20,27)28;1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9;11-5-3-4(1-2-6(5)12)16-8(14-21-10(16)18)7-9(17(19)20)15-22-13-7;11-5-3-4(1-2-6(5)12)17-9(16-19-10(17)18)7-8(13)15-20-14-7/h3,6-7,10,12,21,26H,1-2,4-5,8-9H2,(H,22,25)(H2,20,27,28);9-10H,4-8,13H2,1-3H3,(H,14,15);1-3H;1-3H,(H2,13,15)
InChIKeyASNBASMLGIBKGS-UHFFFAOYSA-N
MW1447.86 g/mol
LogP7.23
Rot. Bonds15

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate

3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate (PubChem CID 157216812) has the molecular formula C49H54Br3F3N18O14S and a molecular weight of 1447.86 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate
PubChem CID157216812
Molecular FormulaC49H54Br3F3N18O14S
Molecular Weight1447.86 g/mol
Exact Mass1444.13
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(N)CC1.NS(=O)(=O)NCC1CCC(Nc2nonc2C(Cc2ccc(F)c(Br)c2)=NO)CC1.Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.O=c1onc(-c2nonc2[N+](=O)[O-])n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C17H22BrFN6O4S.C12H24N2O2.C10H3BrFN5O5.C10H5BrFN5O3/c18-13-7-11(3-6-14(13)19)8-15(23-26)16-17(25-29-24-16)22-12-4-1-10(2-5-12)9-21-30(20,27)28;1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9;11-5-3-4(1-2-6(5)12)16-8(14-21-10(16)18)7-9(17(19)20)15-22-13-7;11-5-3-4(1-2-6(5)12)17-9(16-19-10(17)18)7-8(13)15-20-14-7/h3,6-7,10,12,21,26H,1-2,4-5,8-9H2,(H,22,25)(H2,20,27,28);9-10H,4-8,13H2,1-3H3,(H,14,15);1-3H;1-3H,(H2,13,15)
InChIKeyASNBASMLGIBKGS-UHFFFAOYSA-N
XLogP7.23
TPSA463.14 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001447.86
LogP ≤ 57.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate (CID 157216812) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(N)CC1.NS(=O)(=O)NCC1CCC(Nc2nonc2C(Cc2ccc(F)c(Br)c2)=NO)CC1.Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.O=c1onc(-c2nonc2[N+](=O)[O-])n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate?
The InChIKey is ASNBASMLGIBKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN6O4S.C12H24N2O2.C10H3BrFN5O5.C10H5BrFN5O3/c18-13-7-11(3-6-14(13)19)8-15(23-26)16-17(25-29-24-16)22-12-4-1-10(2-5-12)9-21-30(20,27)28;1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9;11-5-3-4(1-2-6(5)12)16-8(14-21-10(16)18)7-9(17(19)20)15-22-13-7;11-5-3-4(1-2-6(5)12)17-9(16-19-10(17)18)7-8(13)15-20-14-7/h3,6-7,10,12,21,26H,1-2,4-5,8-9H2,(H,22,25)(H2,20,27,28);9-10H,4-8,13H2,1-3H3,(H,14,15);1-3H;1-3H,(H2,13,15).
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate?
3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate has a molecular weight of 1447.86 g/mol, XLogP of 7.23, 15 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;3-[C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-4-[[4-[(sulfamoylamino)methyl]cyclohexyl]amino]-1,2,5-oxadiazole;4-(3-bromo-4-fluorophenyl)-3-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-one;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate is sourced from PubChem (CID 157216812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).