N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide

C20H13BrFN5O2 — CID 134214846

IUPACN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H13BrFN5O2/c21-15-10-14(7-8-16(15)22)24-18(23)17-19(27-29-26-17)25-20(28)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H2,23,24)(H,25,27,28)
InChIKeyLQGPRWNWZGZHIL-UHFFFAOYSA-N
MW454.26 g/mol
LogP4.41
Rot. Bonds4

About N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide

N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide (PubChem CID 134214846) has the molecular formula C20H13BrFN5O2 and a molecular weight of 454.26 g/mol. Its IUPAC name is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide
PubChem CID134214846
Molecular FormulaC20H13BrFN5O2
Molecular Weight454.26 g/mol
Exact Mass453.02
IUPAC NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C20H13BrFN5O2/c21-15-10-14(7-8-16(15)22)24-18(23)17-19(27-29-26-17)25-20(28)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H2,23,24)(H,25,27,28)
InChIKeyLQGPRWNWZGZHIL-UHFFFAOYSA-N
XLogP4.41
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide
CID 70642311
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-benzothiophene-2-carboxamide
CID 70642674
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide
CID 70642305
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide
CID 70642648
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 70642645
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methyl-3-phenylpropanamide
CID 70642561
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 122643140
N-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-methylbenzamide
CID 136931691
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide
CID 70642681
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propanamide
CID 70642619
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide
CID 70642479
N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 66615469

Frequently Asked Questions

What is the IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide (CID 134214846) is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide is N/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide?
The InChIKey is LQGPRWNWZGZHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN5O2/c21-15-10-14(7-8-16(15)22)24-18(23)17-19(27-29-26-17)25-20(28)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H2,23,24)(H,25,27,28).
What are the key properties of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide?
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide has a molecular weight of 454.26 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 134214846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).