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

C27H27N3O3S — CID 4027853

IUPAC4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
SMILESCOc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2c1
InChIInChI=1S/C27H27N3O3S/c1-16-6-7-18(25-28-22-15-20(32-5)12-13-23(22)33-25)14-21(16)29-26(34)30-24(31)17-8-10-19(11-9-17)27(2,3)4/h6-15H,1-5H3,(H2,29,30,31,34)
InChIKeyWQNQTIAYAHOIPZ-UHFFFAOYSA-N
MW473.60 g/mol
LogP6.24
Rot. Bonds4

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

4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide (PubChem CID 4027853) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
PubChem CID4027853
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
SMILESCOc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2c1
InChIInChI=1S/C27H27N3O3S/c1-16-6-7-18(25-28-22-15-20(32-5)12-13-23(22)33-25)14-21(16)29-26(34)30-24(31)17-8-10-19(11-9-17)27(2,3)4/h6-15H,1-5H3,(H2,29,30,31,34)
InChIKeyWQNQTIAYAHOIPZ-UHFFFAOYSA-N
XLogP6.24
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 56.24
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
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 5014240
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-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17104455
4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496908
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 3408044
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide
CID 1209262
N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-(2-methylpropoxy)benzamide
CID 5027281
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17092510
2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 17098927
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782453

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide (CID 4027853) is 4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide is COc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc2c1.
What is the InChIKey of 4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
The InChIKey is WQNQTIAYAHOIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-16-6-7-18(25-28-22-15-20(32-5)12-13-23(22)33-25)14-21(16)29-26(34)30-24(31)17-8-10-19(11-9-17)27(2,3)4/h6-15H,1-5H3,(H2,29,30,31,34).
What are the key properties of 4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide has a molecular weight of 473.60 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4027853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).