(5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide

C19H28BrN3O2 — CID 98508174

IUPAC(5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide
SMILESCC(C)c1noc(CCCNC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)n1
InChIInChI=1S/C19H28BrN3O2/c1-12(2)16-22-15(25-23-16)4-3-5-21-17(24)18-7-13-6-14(8-18)10-19(20,9-13)11-18/h12-14H,3-11H2,1-2H3,(H,21,24)/t13-,14-,18?,19?/m1/s1
InChIKeyLIMVSCUPLKFWTA-CXTCDGGRSA-N
MW410.36 g/mol
LogP3.98
Rot. Bonds6

About (5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide

(5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide (PubChem CID 98508174) has the molecular formula C19H28BrN3O2 and a molecular weight of 410.36 g/mol. Its IUPAC name is (5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide
PubChem CID98508174
Molecular FormulaC19H28BrN3O2
Molecular Weight410.36 g/mol
Exact Mass409.14
IUPAC Name(5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide
SMILESCC(C)c1noc(CCCNC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)n1
InChIInChI=1S/C19H28BrN3O2/c1-12(2)16-22-15(25-23-16)4-3-5-21-17(24)18-7-13-6-14(8-18)10-19(20,9-13)11-18/h12-14H,3-11H2,1-2H3,(H,21,24)/t13-,14-,18?,19?/m1/s1
InChIKeyLIMVSCUPLKFWTA-CXTCDGGRSA-N
XLogP3.98
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide
CID 49032431
N-(1-adamantyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39877535
N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pentanamide
CID 60590938
4-methyl-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperidine-1-carboxamide
CID 52826047
(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
CID 98471165
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea
CID 111505618
N-(3-hydroxypropyl)-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 110893892
1-(1-methoxypropan-2-yl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea
CID 60614468
3-hydroxy-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperidine-1-carboxamide
CID 110911744
(E)-3-phenyl-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide
CID 49033078
3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide
CID 102603733
3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide
CID 102603623

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide (CID 98508174) is (5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide is CC(C)c1noc(CCCNC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)n1.
What is the InChIKey of (5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide?
The InChIKey is LIMVSCUPLKFWTA-CXTCDGGRSA-N. The full InChI is InChI=1S/C19H28BrN3O2/c1-12(2)16-22-15(25-23-16)4-3-5-21-17(24)18-7-13-6-14(8-18)10-19(20,9-13)11-18/h12-14H,3-11H2,1-2H3,(H,21,24)/t13-,14-,18?,19?/m1/s1.
What are the key properties of (5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide?
(5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide has a molecular weight of 410.36 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide is sourced from PubChem (CID 98508174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).