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

C29H23N3O3S — CID 17113648

IUPACN-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3o2)cc1
InChIInChI=1S/C29H23N3O3S/c1-19-10-12-21(13-11-19)28-31-25-17-23(14-15-26(25)35-28)30-29(36)32-27(33)22-8-5-9-24(16-22)34-18-20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H2,30,32,33,36)
InChIKeyFENFPWNNKRUBRX-UHFFFAOYSA-N
MW493.59 g/mol
LogP6.51
Rot. Bonds6

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

N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 17113648) has the molecular formula C29H23N3O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID17113648
Molecular FormulaC29H23N3O3S
Molecular Weight493.59 g/mol
Exact Mass493.15
IUPAC NameN-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3o2)cc1
InChIInChI=1S/C29H23N3O3S/c1-19-10-12-21(13-11-19)28-31-25-17-23(14-15-26(25)35-28)30-29(36)32-27(33)22-8-5-9-24(16-22)34-18-20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H2,30,32,33,36)
InChIKeyFENFPWNNKRUBRX-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-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113649
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314560
N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314513
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113508
N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113608
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 137066900
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 21169614
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314516
N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
CID 1339169
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 5259184

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide (CID 17113648) is N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide is Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3o2)cc1.
What is the InChIKey of N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is FENFPWNNKRUBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3S/c1-19-10-12-21(13-11-19)28-31-25-17-23(14-15-26(25)35-28)30-29(36)32-27(33)22-8-5-9-24(16-22)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-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-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-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 17113648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).