2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

C25H23N3O3S — CID 17127670

IUPAC2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1
InChIInChI=1S/C25H23N3O3S/c1-15(2)16-8-10-17(11-9-16)24-27-20-14-18(12-13-22(20)31-24)26-25(32)28-23(29)19-6-4-5-7-21(19)30-3/h4-15H,1-3H3,(H2,26,28,29,32)
InChIKeyRJEONCFYSRTECJ-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.75
Rot. Bonds5

About 2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 17127670) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
PubChem CID17127670
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1
InChIInChI=1S/C25H23N3O3S/c1-15(2)16-8-10-17(11-9-16)24-27-20-14-18(12-13-22(20)31-24)26-25(32)28-23(29)19-6-4-5-7-21(19)30-3/h4-15H,1-3H3,(H2,26,28,29,32)
InChIKeyRJEONCFYSRTECJ-UHFFFAOYSA-N
XLogP5.75
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.75
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

2-methoxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127516
5-bromo-2-chloro-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127669
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide
CID 43914861
N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 2175786
3-chloro-4-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2269165
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 28873732
3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 2217577
2-methoxy-N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4574036
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 1049579
5-bromo-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 124542233
2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 21209235
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 2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 17127670) is 2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1.
What is the InChIKey of 2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The InChIKey is RJEONCFYSRTECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-15(2)16-8-10-17(11-9-16)24-27-20-14-18(12-13-22(20)31-24)26-25(32)28-23(29)19-6-4-5-7-21(19)30-3/h4-15H,1-3H3,(H2,26,28,29,32).
What are the key properties of 2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 445.54 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17127670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).