3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide

C26H31ClN2O2 — CID 121346268

IUPAC3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2noc(C34CC5CC(CC(C5)C3)C4)c2C2CC2)c(Cl)c1
InChIInChI=1S/C26H31ClN2O2/c1-15-2-5-21(20(27)8-15)28-23(30)7-6-22-24(19-3-4-19)25(31-29-22)26-12-16-9-17(13-26)11-18(10-16)14-26/h2,5,8,16-19H,3-4,6-7,9-14H2,1H3,(H,28,30)
InChIKeyWZFDPLUAQUUXTB-UHFFFAOYSA-N
MW439.00 g/mol
LogP6.55
Rot. Bonds6

About 3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide

3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide (PubChem CID 121346268) has the molecular formula C26H31ClN2O2 and a molecular weight of 439.00 g/mol. Its IUPAC name is 3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide
PubChem CID121346268
Molecular FormulaC26H31ClN2O2
Molecular Weight439.00 g/mol
Exact Mass438.21
IUPAC Name3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2noc(C34CC5CC(CC(C5)C3)C4)c2C2CC2)c(Cl)c1
InChIInChI=1S/C26H31ClN2O2/c1-15-2-5-21(20(27)8-15)28-23(30)7-6-22-24(19-3-4-19)25(31-29-22)26-12-16-9-17(13-26)11-18(10-16)14-26/h2,5,8,16-19H,3-4,6-7,9-14H2,1H3,(H,28,30)
InChIKeyWZFDPLUAQUUXTB-UHFFFAOYSA-N
XLogP6.55
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.00
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide?
The IUPAC name of 3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide (CID 121346268) is 3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide.
What is the SMILES notation for 3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide?
The canonical SMILES for 3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCc2noc(C34CC5CC(CC(C5)C3)C4)c2C2CC2)c(Cl)c1.
What is the InChIKey of 3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide?
The InChIKey is WZFDPLUAQUUXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O2/c1-15-2-5-21(20(27)8-15)28-23(30)7-6-22-24(19-3-4-19)25(31-29-22)26-12-16-9-17(13-26)11-18(10-16)14-26/h2,5,8,16-19H,3-4,6-7,9-14H2,1H3,(H,28,30).
What are the key properties of 3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide?
3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide has a molecular weight of 439.00 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-adamantyl)-4-cyclopropyl-1,2-oxazol-3-yl]-N-(2-chloro-4-methylphenyl)propanamide is sourced from PubChem (CID 121346268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).