[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C25H26N2O4S2 — CID 43042705

IUPAC[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccc(C(=O)OC(C)C(=O)c3ccc(NC(=O)C(C)C)cc3)cc2)cs1
InChIInChI=1S/C25H26N2O4S2/c1-15(2)24(29)27-20-9-5-18(6-10-20)23(28)16(3)31-25(30)19-7-11-22(12-8-19)33-14-21-13-32-17(4)26-21/h5-13,15-16H,14H2,1-4H3,(H,27,29)
InChIKeySKVLKPMIKJDZFZ-UHFFFAOYSA-N
MW482.63 g/mol
LogP5.77
Rot. Bonds9

About [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 43042705) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID43042705
Molecular FormulaC25H26N2O4S2
Molecular Weight482.63 g/mol
Exact Mass482.13
IUPAC Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccc(C(=O)OC(C)C(=O)c3ccc(NC(=O)C(C)C)cc3)cc2)cs1
InChIInChI=1S/C25H26N2O4S2/c1-15(2)24(29)27-20-9-5-18(6-10-20)23(28)16(3)31-25(30)19-7-11-22(12-8-19)33-14-21-13-32-17(4)26-21/h5-13,15-16H,14H2,1-4H3,(H,27,29)
InChIKeySKVLKPMIKJDZFZ-UHFFFAOYSA-N
XLogP5.77
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 55516623
[2-(methylamino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
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CID 31167511
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 43044511
[2-(4-methylphenyl)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 30344298
N-(3,5-dimethylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624321
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 43042716
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 43042705) is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1nc(CSc2ccc(C(=O)OC(C)C(=O)c3ccc(NC(=O)C(C)C)cc3)cc2)cs1.
What is the InChIKey of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is SKVLKPMIKJDZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-15(2)24(29)27-20-9-5-18(6-10-20)23(28)16(3)31-25(30)19-7-11-22(12-8-19)33-14-21-13-32-17(4)26-21/h5-13,15-16H,14H2,1-4H3,(H,27,29).
What are the key properties of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 482.63 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 43042705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).