N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide

C26H25N3O3S — CID 54859331

IUPACN-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cc3nc4cc(C)cc(C)c4o3)cc2)c1
InChIInChI=1S/C26H25N3O3S/c1-4-31-21-7-5-6-19(15-21)25(30)29-26(33)27-20-10-8-18(9-11-20)14-23-28-22-13-16(2)12-17(3)24(22)32-23/h5-13,15H,4,14H2,1-3H3,(H2,27,29,30,33)
InChIKeyQPFXTJWCAIYBPP-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.56
Rot. Bonds6

About N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide

N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide (PubChem CID 54859331) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide
PubChem CID54859331
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC NameN-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cc3nc4cc(C)cc(C)c4o3)cc2)c1
InChIInChI=1S/C26H25N3O3S/c1-4-31-21-7-5-6-19(15-21)25(30)29-26(33)27-20-10-8-18(9-11-20)14-23-28-22-13-16(2)12-17(3)24(22)32-23/h5-13,15H,4,14H2,1-3H3,(H2,27,29,30,33)
InChIKeyQPFXTJWCAIYBPP-UHFFFAOYSA-N
XLogP5.56
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3-ethoxybenzamide
CID 54858052
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide
CID 54859479
4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859406
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 54859309
N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 54859634
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide
CID 54859496
N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-ethoxybenzamide
CID 54858068
N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 54859397
3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
CID 135775737
2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859402
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
2-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859403

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide (CID 54859331) is N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc(Cc3nc4cc(C)cc(C)c4o3)cc2)c1.
What is the InChIKey of N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide?
The InChIKey is QPFXTJWCAIYBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-4-31-21-7-5-6-19(15-21)25(30)29-26(33)27-20-10-8-18(9-11-20)14-23-28-22-13-16(2)12-17(3)24(22)32-23/h5-13,15H,4,14H2,1-3H3,(H2,27,29,30,33).
What are the key properties of N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide?
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide has a molecular weight of 459.57 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 54859331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).