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

C29H23N3O3S — CID 17113508

IUPACN-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)c3)nc2c1
InChIInChI=1S/C29H23N3O3S/c1-19-10-15-26-25(16-19)31-28(35-26)22-8-5-9-23(17-22)30-29(36)32-27(33)21-11-13-24(14-12-21)34-18-20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H2,30,32,33,36)
InChIKeyPRUMBGGHNTXMHZ-UHFFFAOYSA-N
MW493.59 g/mol
LogP6.51
Rot. Bonds6

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

N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 17113508) has the molecular formula C29H23N3O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
PubChem CID17113508
Molecular FormulaC29H23N3O3S
Molecular Weight493.59 g/mol
Exact Mass493.15
IUPAC NameN-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)c3)nc2c1
InChIInChI=1S/C29H23N3O3S/c1-19-10-15-26-25(16-19)31-28(35-26)22-8-5-9-23(17-22)30-29(36)32-27(33)21-11-13-24(14-12-21)34-18-20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H2,30,32,33,36)
InChIKeyPRUMBGGHNTXMHZ-UHFFFAOYSA-N
XLogP6.51
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 56.51
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-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113600
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113648
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 21169614
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113649
N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314513
2,6-dimethoxy-N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1259106
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 137118515
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314447
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314560
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314459
4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3126596

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide (CID 17113508) is N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide is Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)c3)nc2c1.
What is the InChIKey of N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The InChIKey is PRUMBGGHNTXMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3S/c1-19-10-15-26-25(16-19)31-28(35-26)22-8-5-9-23(17-22)30-29(36)32-27(33)21-11-13-24(14-12-21)34-18-20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H2,30,32,33,36).
What are the key properties of N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 493.59 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 17113508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).