N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide

C25H23N3O4S — CID 135717959

IUPACN-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)cc1
InChIInChI=1S/C25H23N3O4S/c1-3-12-31-18-8-5-16(6-9-18)23(30)28-25(33)26-17-7-10-19(21(29)14-17)24-27-20-11-4-15(2)13-22(20)32-24/h4-11,13-14,29H,3,12H2,1-2H3,(H2,26,28,30,33)
InChIKeyKXNXOWTVXNCARF-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.42
Rot. Bonds6

About N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide

N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 135717959) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID135717959
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC NameN-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)cc1
InChIInChI=1S/C25H23N3O4S/c1-3-12-31-18-8-5-16(6-9-18)23(30)28-25(33)26-17-7-10-19(21(29)14-17)24-27-20-11-4-15(2)13-22(20)32-24/h4-11,13-14,29H,3,12H2,1-2H3,(H2,26,28,30,33)
InChIKeyKXNXOWTVXNCARF-UHFFFAOYSA-N
XLogP5.42
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 135775814
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2278771
3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
CID 135775737
2-bromo-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 135775696
N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 2237841
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 135648643
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 2278904
N-[(3-methylphenyl)carbamothioyl]-4-propoxybenzamide
CID 2289109
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide
CID 43913326
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 135775773
N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 137066840

Frequently Asked Questions

What is the IUPAC name of N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide (CID 135717959) is N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)cc1.
What is the InChIKey of N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is KXNXOWTVXNCARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-3-12-31-18-8-5-16(6-9-18)23(30)28-25(33)26-17-7-10-19(21(29)14-17)24-27-20-11-4-15(2)13-22(20)32-24/h4-11,13-14,29H,3,12H2,1-2H3,(H2,26,28,30,33).
What are the key properties of N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide?
N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 461.54 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 135717959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).