N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide

C23H26N4O6S — CID 3942706

IUPACN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3o2)cc(OCC)c1OCC
InChIInChI=1S/C23H26N4O6S/c1-5-30-18-10-14(11-19(31-6-2)20(18)32-7-3)21(29)26-23(34)27-22-25-16-9-8-15(24-13(4)28)12-17(16)33-22/h8-12H,5-7H2,1-4H3,(H,24,28)(H2,25,26,27,29,34)
InChIKeyPXVJDKOFOGRDCX-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.11
Rot. Bonds9

About N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide

N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide (PubChem CID 3942706) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide
PubChem CID3942706
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC NameN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3o2)cc(OCC)c1OCC
InChIInChI=1S/C23H26N4O6S/c1-5-30-18-10-14(11-19(31-6-2)20(18)32-7-3)21(29)26-23(34)27-22-25-16-9-8-15(24-13(4)28)12-17(16)33-22/h8-12H,5-7H2,1-4H3,(H,24,28)(H2,25,26,27,29,34)
InChIKeyPXVJDKOFOGRDCX-UHFFFAOYSA-N
XLogP4.11
TPSA123.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide
CID 3897977
N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide
CID 3581247
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 3983187
N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3561534
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide
CID 4022295
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide
CID 3904553
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 1497035
N-(2-acetamido-1,3-benzoxazol-6-yl)acetamide
CID 952763
3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 2900041
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,4,5-triethoxybenzamide
CID 17109789
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 3486164

Frequently Asked Questions

What is the IUPAC name of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide (CID 3942706) is N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3o2)cc(OCC)c1OCC.
What is the InChIKey of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide?
The InChIKey is PXVJDKOFOGRDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-5-30-18-10-14(11-19(31-6-2)20(18)32-7-3)21(29)26-23(34)27-22-25-16-9-8-15(24-13(4)28)12-17(16)33-22/h8-12H,5-7H2,1-4H3,(H,24,28)(H2,25,26,27,29,34).
What are the key properties of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide?
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide has a molecular weight of 486.55 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 3942706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).