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

C27H27N3O4S — CID 5108509

IUPAC3-ethoxy-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)c1
InChIInChI=1S/C27H27N3O4S/c1-5-33-20-8-6-7-18(13-20)25(31)30-27(35)29-21-15-19(10-11-23(21)32-4)26-28-22-14-17(16(2)3)9-12-24(22)34-26/h6-16H,5H2,1-4H3,(H2,29,30,31,35)
InChIKeyUBUIBHDLPSHPBU-UHFFFAOYSA-N
MW489.60 g/mol
LogP6.15
Rot. Bonds7

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

3-ethoxy-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 5108509) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-ethoxy-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID5108509
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name3-ethoxy-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)c1
InChIInChI=1S/C27H27N3O4S/c1-5-33-20-8-6-7-18(13-20)25(31)30-27(35)29-21-15-19(10-11-23(21)32-4)26-28-22-14-17(16(2)3)9-12-24(22)34-26/h6-16H,5H2,1-4H3,(H2,29,30,31,35)
InChIKeyUBUIBHDLPSHPBU-UHFFFAOYSA-N
XLogP6.15
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide
CID 2481063
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide
CID 3327489
3-ethoxy-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 7325876
5-(3-chlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17316472
5-bromo-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17316477
N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 17316469
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylbenzamide
CID 3815714
N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 17114960
3-ethoxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127526
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 2283360
N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 23855856

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-ethoxy-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 5108509) is 3-ethoxy-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is CCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2OC)c1.
What is the InChIKey of 3-ethoxy-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is UBUIBHDLPSHPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-5-33-20-8-6-7-18(13-20)25(31)30-27(35)29-21-15-19(10-11-23(21)32-4)26-28-22-14-17(16(2)3)9-12-24(22)34-26/h6-16H,5H2,1-4H3,(H2,29,30,31,35).
What are the key properties of 3-ethoxy-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
3-ethoxy-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 489.60 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 5108509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).