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

C25H23N3O3S — CID 3729194

IUPACN-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1
InChIInChI=1S/C25H23N3O3S/c1-3-16(2)30-20-13-11-17(12-14-20)23(29)28-25(32)26-19-8-6-7-18(15-19)24-27-21-9-4-5-10-22(21)31-24/h4-16H,3H2,1-2H3,(H2,26,28,29,32)
InChIKeyLTXNLIURBNXLFR-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.80
Rot. Bonds6

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

N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide (PubChem CID 3729194) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
PubChem CID3729194
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC NameN-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1
InChIInChI=1S/C25H23N3O3S/c1-3-16(2)30-20-13-11-17(12-14-20)23(29)28-25(32)26-19-8-6-7-18(15-19)24-27-21-9-4-5-10-22(21)31-24/h4-16H,3H2,1-2H3,(H2,26,28,29,32)
InChIKeyLTXNLIURBNXLFR-UHFFFAOYSA-N
XLogP5.80
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 1497035
4-butan-2-yloxy-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 4268937
N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 71677296
4-butan-2-yloxy-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17092655
3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 39367733
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide
CID 3290881
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22779861
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
N-[[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 2284029
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-butan-2-yloxybenzamide
CID 5117113
N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113508
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197776

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide?
The IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide (CID 3729194) is N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide.
What is the SMILES notation for N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide?
The canonical SMILES for N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1.
What is the InChIKey of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide?
The InChIKey is LTXNLIURBNXLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-3-16(2)30-20-13-11-17(12-14-20)23(29)28-25(32)26-19-8-6-7-18(15-19)24-27-21-9-4-5-10-22(21)31-24/h4-16H,3H2,1-2H3,(H2,26,28,29,32).
What are the key properties of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide?
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide has a molecular weight of 445.54 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide is sourced from PubChem (CID 3729194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).