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

C26H25N3O5S — CID 17115130

IUPACN-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc(OC)c1OC
InChIInChI=1S/C26H25N3O5S/c1-14-8-15(2)10-17(9-14)25-28-19-13-18(6-7-20(19)34-25)27-26(35)29-24(30)16-11-21(31-3)23(33-5)22(12-16)32-4/h6-13H,1-5H3,(H2,27,29,30,35)
InChIKeyKMFNVWLFJPGVEX-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.26
Rot. Bonds6

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

N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 17115130) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID17115130
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC NameN-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc(OC)c1OC
InChIInChI=1S/C26H25N3O5S/c1-14-8-15(2)10-17(9-14)25-28-19-13-18(6-7-20(19)34-25)27-26(35)29-24(30)16-11-21(31-3)23(33-5)22(12-16)32-4/h6-13H,1-5H3,(H2,27,29,30,35)
InChIKeyKMFNVWLFJPGVEX-UHFFFAOYSA-N
XLogP5.26
TPSA94.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
CID 17104611
3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17104608
3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 22782709
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide
CID 23097878
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779097
3-bromo-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 3387967
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 121241160
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 19631064
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
CID 21211901
3-bromo-4-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2281382
2,6-dimethoxy-N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1259106

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 17115130) is N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)cc(OC)c1OC.
What is the InChIKey of N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is KMFNVWLFJPGVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-14-8-15(2)10-17(9-14)25-28-19-13-18(6-7-20(19)34-25)27-26(35)29-24(30)16-11-21(31-3)23(33-5)22(12-16)32-4/h6-13H,1-5H3,(H2,27,29,30,35).
What are the key properties of N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 491.57 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 17115130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).