N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide

C24H29N3O2S — CID 4631032

IUPACN-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C(C)CC)ccc3o2)cc1
InChIInChI=1S/C24H29N3O2S/c1-4-6-7-8-22(28)27-24(30)25-19-12-9-17(10-13-19)23-26-20-15-18(16(3)5-2)11-14-21(20)29-23/h9-16H,4-8H2,1-3H3,(H2,25,27,28,30)
InChIKeyXLCRAJYIUHYPBI-UHFFFAOYSA-N
MW423.58 g/mol
LogP6.40
Rot. Bonds8

About N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide

N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide (PubChem CID 4631032) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
PubChem CID4631032
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC NameN-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C(C)CC)ccc3o2)cc1
InChIInChI=1S/C24H29N3O2S/c1-4-6-7-8-22(28)27-24(30)25-19-12-9-17(10-13-19)23-26-20-15-18(16(3)5-2)11-14-21(20)29-23/h9-16H,4-8H2,1-3H3,(H2,25,27,28,30)
InChIKeyXLCRAJYIUHYPBI-UHFFFAOYSA-N
XLogP6.40
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 4632264
(E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6169879
(E)-N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 28842402
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 28842424
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-butoxybenzamide
CID 4631303
(E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 28873736
(E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6169787
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 28873728
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]hexanamide
CID 40600443
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4632539
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 28842358

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide?
The IUPAC name of N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide (CID 4631032) is N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide.
What is the SMILES notation for N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide?
The canonical SMILES for N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C(C)CC)ccc3o2)cc1.
What is the InChIKey of N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide?
The InChIKey is XLCRAJYIUHYPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-4-6-7-8-22(28)27-24(30)25-19-12-9-17(10-13-19)23-26-20-15-18(16(3)5-2)11-14-21(20)29-23/h9-16H,4-8H2,1-3H3,(H2,25,27,28,30).
What are the key properties of N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide?
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide has a molecular weight of 423.58 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide is sourced from PubChem (CID 4631032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).