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

C30H25N3O3S — CID 17113649

IUPACN-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3o2)cc1C
InChIInChI=1S/C30H25N3O3S/c1-19-11-12-23(15-20(19)2)29-32-26-17-24(13-14-27(26)36-29)31-30(37)33-28(34)22-9-6-10-25(16-22)35-18-21-7-4-3-5-8-21/h3-17H,18H2,1-2H3,(H2,31,33,34,37)
InChIKeyKNCOPLVTDZNIOV-UHFFFAOYSA-N
MW507.62 g/mol
LogP6.82
Rot. Bonds6

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

N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 17113649) has the molecular formula C30H25N3O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID17113649
Molecular FormulaC30H25N3O3S
Molecular Weight507.62 g/mol
Exact Mass507.16
IUPAC NameN-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3o2)cc1C
InChIInChI=1S/C30H25N3O3S/c1-19-11-12-23(15-20(19)2)29-32-26-17-24(13-14-27(26)36-29)31-30(37)33-28(34)22-9-6-10-25(16-22)35-18-21-7-4-3-5-8-21/h3-17H,18H2,1-2H3,(H2,31,33,34,37)
InChIKeyKNCOPLVTDZNIOV-UHFFFAOYSA-N
XLogP6.82
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.82
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-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113648
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314560
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113600
3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 39367733
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-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-ethoxybenzamide
CID 3400845
N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113508
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 137066900
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314516
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]furan-2-carboxamide
CID 1299422

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide (CID 17113649) is N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide is Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCc5ccccc5)c4)ccc3o2)cc1C.
What is the InChIKey of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is KNCOPLVTDZNIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S/c1-19-11-12-23(15-20(19)2)29-32-26-17-24(13-14-27(26)36-29)31-30(37)33-28(34)22-9-6-10-25(16-22)35-18-21-7-4-3-5-8-21/h3-17H,18H2,1-2H3,(H2,31,33,34,37).
What are the key properties of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide?
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide has a molecular weight of 507.62 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 17113649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).