N-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide

C22H23Cl2N3O3 — CID 2805264

IUPACN-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23Cl2N3O3/c1-11-18(19(27-30-11)17-15(23)3-2-4-16(17)24)25-21(29)26-20(28)22-8-12-5-13(9-22)7-14(6-12)10-22/h2-4,12-14H,5-10H2,1H3,(H2,25,26,28,29)
InChIKeyLLUHAQVUUCYDMX-UHFFFAOYSA-N
MW448.35 g/mol
LogP5.82
Rot. Bonds3

About N-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide

N-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide (PubChem CID 2805264) has the molecular formula C22H23Cl2N3O3 and a molecular weight of 448.35 g/mol. Its IUPAC name is N-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide
PubChem CID2805264
Molecular FormulaC22H23Cl2N3O3
Molecular Weight448.35 g/mol
Exact Mass447.11
IUPAC NameN-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23Cl2N3O3/c1-11-18(19(27-30-11)17-15(23)3-2-4-16(17)24)25-21(29)26-20(28)22-8-12-5-13(9-22)7-14(6-12)10-22/h2-4,12-14H,5-10H2,1H3,(H2,25,26,28,29)
InChIKeyLLUHAQVUUCYDMX-UHFFFAOYSA-N
XLogP5.82
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide?
The IUPAC name of N-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide (CID 2805264) is N-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide?
The InChIKey is LLUHAQVUUCYDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3/c1-11-18(19(27-30-11)17-15(23)3-2-4-16(17)24)25-21(29)26-20(28)22-8-12-5-13(9-22)7-14(6-12)10-22/h2-4,12-14H,5-10H2,1H3,(H2,25,26,28,29).
What are the key properties of N-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide?
N-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide has a molecular weight of 448.35 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamoyl]adamantane-1-carboxamide is sourced from PubChem (CID 2805264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).