3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

C28H29N3O6S — CID 4029230

IUPAC3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(OC)ccc4o3)c2)cc(OCC)c1OCC
InChIInChI=1S/C28H29N3O6S/c1-5-34-23-14-18(15-24(35-6-2)25(23)36-7-3)26(32)31-28(38)29-19-10-8-9-17(13-19)27-30-21-16-20(33-4)11-12-22(21)37-27/h8-16H,5-7H2,1-4H3,(H2,29,31,32,38)
InChIKeyLWPQFFSBEYNTKB-UHFFFAOYSA-N
MW535.62 g/mol
LogP5.83
Rot. Bonds10

About 3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 4029230) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID4029230
Molecular FormulaC28H29N3O6S
Molecular Weight535.62 g/mol
Exact Mass535.18
IUPAC Name3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(OC)ccc4o3)c2)cc(OCC)c1OCC
InChIInChI=1S/C28H29N3O6S/c1-5-34-23-14-18(15-24(35-6-2)25(23)36-7-3)26(32)31-28(38)29-19-10-8-9-17(13-19)27-30-21-16-20(33-4)11-12-22(21)37-27/h8-16H,5-7H2,1-4H3,(H2,29,31,32,38)
InChIKeyLWPQFFSBEYNTKB-UHFFFAOYSA-N
XLogP5.83
TPSA104.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 1497035
3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 3509016
3,4,5-triethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1048188
5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 5037584
N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 5173006
3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3652967
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 953822
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138940
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113508
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 5144160

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 4029230) is 3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is CCOc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(OC)ccc4o3)c2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is LWPQFFSBEYNTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-5-34-23-14-18(15-24(35-6-2)25(23)36-7-3)26(32)31-28(38)29-19-10-8-9-17(13-19)27-30-21-16-20(33-4)11-12-22(21)37-27/h8-16H,5-7H2,1-4H3,(H2,29,31,32,38).
What are the key properties of 3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 535.62 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4029230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).