N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide

C23H28N2O2 — CID 40600443

IUPACN-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(-c2nc3cc([C@@H](C)CC)ccc3o2)c1
InChIInChI=1S/C23H28N2O2/c1-4-6-7-11-22(26)24-19-10-8-9-18(14-19)23-25-20-15-17(16(3)5-2)12-13-21(20)27-23/h8-10,12-16H,4-7,11H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyQAAHBKSXHYNREQ-INIZCTEOSA-N
MW364.49 g/mol
LogP6.53
Rot. Bonds8

About N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide

N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide (PubChem CID 40600443) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide.

Molecular Properties

Compound NameN-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide
PubChem CID40600443
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC NameN-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(-c2nc3cc([C@@H](C)CC)ccc3o2)c1
InChIInChI=1S/C23H28N2O2/c1-4-6-7-11-22(26)24-19-10-8-9-18(14-19)23-25-20-15-17(16(3)5-2)12-13-21(20)27-23/h8-10,12-16H,4-7,11H2,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyQAAHBKSXHYNREQ-INIZCTEOSA-N
XLogP6.53
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide
CID 40598288
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,2-diphenylacetamide
CID 27235892
N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 40598606
N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5065867
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-methylbenzamide
CID 40613949
3-methyl-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 23766038
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethylbenzamide
CID 40615869
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chlorobenzamide
CID 7596290
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 4631032
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-1-benzofuran-2-carboxamide
CID 40615868
N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-phenylacetamide
CID 27236054
(E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 27235888

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide?
The IUPAC name of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide (CID 40600443) is N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide.
What is the SMILES notation for N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide?
The canonical SMILES for N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide is CCCCCC(=O)Nc1cccc(-c2nc3cc([C@@H](C)CC)ccc3o2)c1.
What is the InChIKey of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide?
The InChIKey is QAAHBKSXHYNREQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-4-6-7-11-22(26)24-19-10-8-9-18(14-19)23-25-20-15-17(16(3)5-2)12-13-21(20)27-23/h8-10,12-16H,4-7,11H2,1-3H3,(H,24,26)/t16-/m0/s1.
What are the key properties of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide?
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide has a molecular weight of 364.49 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide is sourced from PubChem (CID 40600443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).