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

C25H23N3O2S — CID 54859479

IUPACN-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(Cc3nc4cc(C)cc(C)c4o3)cc2)c1
InChIInChI=1S/C25H23N3O2S/c1-15-5-4-6-19(12-15)24(29)28-25(31)26-20-9-7-18(8-10-20)14-22-27-21-13-16(2)11-17(3)23(21)30-22/h4-13H,14H2,1-3H3,(H2,26,28,29,31)
InChIKeyQYZLWTRWZPLLAG-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.47
Rot. Bonds4

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

N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide (PubChem CID 54859479) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide
PubChem CID54859479
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(Cc3nc4cc(C)cc(C)c4o3)cc2)c1
InChIInChI=1S/C25H23N3O2S/c1-15-5-4-6-19(12-15)24(29)28-25(31)26-20-9-7-18(8-10-20)14-22-27-21-13-16(2)11-17(3)23(21)30-22/h4-13H,14H2,1-3H3,(H2,26,28,29,31)
InChIKeyQYZLWTRWZPLLAG-UHFFFAOYSA-N
XLogP5.47
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]carbamothioyl]-3-ethoxybenzamide
CID 54859331
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-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide
CID 54859496
N-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3-ethoxybenzamide
CID 54858052
3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859964
2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859402
N-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-2-phenylacetamide
CID 54858483
N-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]pentanamide
CID 54857862
2-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859403
N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 54859634
N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 54859397

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide?
The IUPAC name of N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide (CID 54859479) is N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide.
What is the SMILES notation for N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide?
The canonical SMILES for N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide is Cc1cccc(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-methylbenzamide?
The InChIKey is QYZLWTRWZPLLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-15-5-4-6-19(12-15)24(29)28-25(31)26-20-9-7-18(8-10-20)14-22-27-21-13-16(2)11-17(3)23(21)30-22/h4-13H,14H2,1-3H3,(H2,26,28,29,31).
What are the key properties of N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide?
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide has a molecular weight of 429.55 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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-methylbenzamide is sourced from PubChem (CID 54859479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).