N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide

C25H23N3O3S — CID 5014240

IUPACN-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide
SMILESCOc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nc2c1
InChIInChI=1S/C25H23N3O3S/c1-14-5-7-17(11-16(14)3)23(29)28-25(32)27-20-12-18(8-6-15(20)2)24-26-21-13-19(30-4)9-10-22(21)31-24/h5-13H,1-4H3,(H2,27,28,29,32)
InChIKeyQEDFKVWEPSDXRA-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.56
Rot. Bonds4

About N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide

N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide (PubChem CID 5014240) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide
PubChem CID5014240
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC NameN-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide
SMILESCOc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nc2c1
InChIInChI=1S/C25H23N3O3S/c1-14-5-7-17(11-16(14)3)23(29)28-25(32)27-20-12-18(8-6-15(20)2)24-26-21-13-19(30-4)9-10-22(21)31-24/h5-13H,1-4H3,(H2,27,28,29,32)
InChIKeyQEDFKVWEPSDXRA-UHFFFAOYSA-N
XLogP5.56
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
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-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide
CID 4265600
4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 4027853
2,3,5,6-tetrafluoro-4-methoxy-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17315605
2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 4270396
N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138942
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 3408044
2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 17098927
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide
CID 1209262
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17092510
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782453
N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17104455
2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 22779464

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide (CID 5014240) is N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide is COc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nc2c1.
What is the InChIKey of N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide?
The InChIKey is QEDFKVWEPSDXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-14-5-7-17(11-16(14)3)23(29)28-25(32)27-20-12-18(8-6-15(20)2)24-26-21-13-19(30-4)9-10-22(21)31-24/h5-13H,1-4H3,(H2,27,28,29,32).
What are the key properties of N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide?
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide has a molecular weight of 445.54 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 5014240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).