N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide

C25H23N3O3S — CID 17104611

IUPACN-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc1
InChIInChI=1S/C25H23N3O3S/c1-4-30-20-8-5-17(6-9-20)23(29)28-25(32)26-19-7-10-22-21(14-19)27-24(31-22)18-12-15(2)11-16(3)13-18/h5-14H,4H2,1-3H3,(H2,26,28,29,32)
InChIKeySPDJMQCAPJUJBZ-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.64
Rot. Bonds5

About N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide

N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide (PubChem CID 17104611) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
PubChem CID17104611
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC NameN-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc1
InChIInChI=1S/C25H23N3O3S/c1-4-30-20-8-5-17(6-9-20)23(29)28-25(32)26-19-7-10-22-21(14-19)27-24(31-22)18-12-15(2)11-16(3)13-18/h5-14H,4H2,1-3H3,(H2,26,28,29,32)
InChIKeySPDJMQCAPJUJBZ-UHFFFAOYSA-N
XLogP5.64
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 2284222
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide
CID 4502885
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17115130
3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17104608
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 28842358
N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 2289137
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide
CID 43913326
3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 22782709
5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4507024
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 1002508

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide (CID 17104611) is N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc1.
What is the InChIKey of N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide?
The InChIKey is SPDJMQCAPJUJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-4-30-20-8-5-17(6-9-20)23(29)28-25(32)26-19-7-10-22-21(14-19)27-24(31-22)18-12-15(2)11-16(3)13-18/h5-14H,4H2,1-3H3,(H2,26,28,29,32).
What are the key properties of N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide?
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide has a molecular weight of 445.54 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 17104611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).