N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide

C25H23ClN2O2 — CID 3923303

IUPACN-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide
SMILESCCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(C)c4)c3)nc2c1
InChIInChI=1S/C25H23ClN2O2/c1-4-16(3)17-9-11-23-22(13-17)28-25(30-23)19-8-10-20(26)21(14-19)27-24(29)18-7-5-6-15(2)12-18/h5-14,16H,4H2,1-3H3,(H,27,29)
InChIKeyFZFGHJWLRQEMPF-UHFFFAOYSA-N
MW418.92 g/mol
LogP7.22
Rot. Bonds5

About N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide

N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide (PubChem CID 3923303) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide
PubChem CID3923303
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC NameN-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide
SMILESCCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(C)c4)c3)nc2c1
InChIInChI=1S/C25H23ClN2O2/c1-4-16(3)17-9-11-23-22(13-17)28-25(30-23)19-8-10-20(26)21(14-19)27-24(29)18-7-5-6-15(2)12-18/h5-14,16H,4H2,1-3H3,(H,27,29)
InChIKeyFZFGHJWLRQEMPF-UHFFFAOYSA-N
XLogP7.22
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-ethoxybenzamide
CID 3285885
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-methylbenzamide
CID 40613949
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-phenylmethoxybenzamide
CID 4998926
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3,4,5,6-pentafluorobenzamide
CID 4175416
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-chloronaphthalene-1-carboxamide
CID 4566703
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]furan-2-carboxamide
CID 4680638
5-bromo-N-[5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-chlorophenyl]naphthalene-1-carboxamide
CID 2066726
N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 23855856
N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-propan-2-yloxybenzamide
CID 23792127
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chlorobenzamide
CID 7596290
N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-methylpropanamide
CID 4691851
N-[[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
CID 5130503

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide?
The IUPAC name of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide (CID 3923303) is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide.
What is the SMILES notation for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide?
The canonical SMILES for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide is CCC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(C)c4)c3)nc2c1.
What is the InChIKey of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide?
The InChIKey is FZFGHJWLRQEMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-4-16(3)17-9-11-23-22(13-17)28-25(30-23)19-8-10-20(26)21(14-19)27-24(29)18-7-5-6-15(2)12-18/h5-14,16H,4H2,1-3H3,(H,27,29).
What are the key properties of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide?
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide has a molecular weight of 418.92 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-methylbenzamide is sourced from PubChem (CID 3923303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).