(E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide

C29H27FN4O4S — CID 98107632

IUPAC(E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide
SMILESCCc1ccc(N(C(=O)/C=C/C(=O)Nc2cc(C)on2)[C@H](C(=O)NCc2ccc(F)cc2)c2cccs2)cc1
InChIInChI=1S/C29H27FN4O4S/c1-3-20-8-12-23(13-9-20)34(27(36)15-14-26(35)32-25-17-19(2)38-33-25)28(24-5-4-16-39-24)29(37)31-18-21-6-10-22(30)11-7-21/h4-17,28H,3,18H2,1-2H3,(H,31,37)(H,32,33,35)/b15-14+/t28-/m0/s1
InChIKeyDOHFSQDZTHWTTJ-ZJYVBTJHSA-N
MW546.62 g/mol
LogP5.33
Rot. Bonds10

About (E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide

(E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide (PubChem CID 98107632) has the molecular formula C29H27FN4O4S and a molecular weight of 546.62 g/mol. Its IUPAC name is (E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide
PubChem CID98107632
Molecular FormulaC29H27FN4O4S
Molecular Weight546.62 g/mol
Exact Mass546.17
IUPAC Name(E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide
SMILESCCc1ccc(N(C(=O)/C=C/C(=O)Nc2cc(C)on2)[C@H](C(=O)NCc2ccc(F)cc2)c2cccs2)cc1
InChIInChI=1S/C29H27FN4O4S/c1-3-20-8-12-23(13-9-20)34(27(36)15-14-26(35)32-25-17-19(2)38-33-25)28(24-5-4-16-39-24)29(37)31-18-21-6-10-22(30)11-7-21/h4-17,28H,3,18H2,1-2H3,(H,31,37)(H,32,33,35)/b15-14+/t28-/m0/s1
InChIKeyDOHFSQDZTHWTTJ-ZJYVBTJHSA-N
XLogP5.33
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide?
The IUPAC name of (E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide (CID 98107632) is (E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide.
What is the SMILES notation for (E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide?
The canonical SMILES for (E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide is CCc1ccc(N(C(=O)/C=C/C(=O)Nc2cc(C)on2)[C@H](C(=O)NCc2ccc(F)cc2)c2cccs2)cc1.
What is the InChIKey of (E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide?
The InChIKey is DOHFSQDZTHWTTJ-ZJYVBTJHSA-N. The full InChI is InChI=1S/C29H27FN4O4S/c1-3-20-8-12-23(13-9-20)34(27(36)15-14-26(35)32-25-17-19(2)38-33-25)28(24-5-4-16-39-24)29(37)31-18-21-6-10-22(30)11-7-21/h4-17,28H,3,18H2,1-2H3,(H,31,37)(H,32,33,35)/b15-14+/t28-/m0/s1.
What are the key properties of (E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide?
(E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide has a molecular weight of 546.62 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide is sourced from PubChem (CID 98107632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).