benzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate

C17H13ClFN5O3 — CID 139520753

IUPACbenzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate
SMILESNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H13ClFN5O3/c18-12-8-11(6-7-13(12)19)21-16(14-15(20)24-27-23-14)22-17(25)26-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,20,24)(H,21,22,25)
InChIKeyHJEVAFQHPGGPDZ-UHFFFAOYSA-N
MW389.77 g/mol
LogP3.45
Rot. Bonds4

About benzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate

benzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate (PubChem CID 139520753) has the molecular formula C17H13ClFN5O3 and a molecular weight of 389.77 g/mol. Its IUPAC name is benzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate
PubChem CID139520753
Molecular FormulaC17H13ClFN5O3
Molecular Weight389.77 g/mol
Exact Mass389.07
IUPAC Namebenzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate
SMILESNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H13ClFN5O3/c18-12-8-11(6-7-13(12)19)21-16(14-15(20)24-27-23-14)22-17(25)26-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,20,24)(H,21,22,25)
InChIKeyHJEVAFQHPGGPDZ-UHFFFAOYSA-N
XLogP3.45
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate
CID 11977608
4-amino-N'-phenyl-N-phenylmethoxy-1,2,5-oxadiazole-3-carboximidamide
CID 30023841
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(2-phenylethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135581924
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-phenylmethoxybenzenecarboximidamide
CID 24994860
benzyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-nitrosooxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethylamino]sulfanylcarbamate
CID 155354206
4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139507149
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-methoxyphenoxy)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135581877
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342234
benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 86630551
4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139507107
1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea
CID 137280188

Frequently Asked Questions

What is the IUPAC name of benzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate?
The IUPAC name of benzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate (CID 139520753) is benzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate.
What is the SMILES notation for benzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate?
The canonical SMILES for benzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate is Nc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate?
The InChIKey is HJEVAFQHPGGPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O3/c18-12-8-11(6-7-13(12)19)21-16(14-15(20)24-27-23-14)22-17(25)26-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,20,24)(H,21,22,25).
What are the key properties of benzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate?
benzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate has a molecular weight of 389.77 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate is sourced from PubChem (CID 139520753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).