N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide

C28H25BrN2O3S — CID 11856778

IUPACN-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1Br
InChIInChI=1S/C28H25BrN2O3S/c1-2-34-24-15-13-21(18-22(24)29)23(32)14-16-26(33)30-28-31-27(20-11-7-4-8-12-20)25(35-28)17-19-9-5-3-6-10-19/h3-13,15,18H,2,14,16-17H2,1H3,(H,30,31,33)
InChIKeyQPUPPWIJBIEASD-UHFFFAOYSA-N
MW549.49 g/mol
LogP7.16
Rot. Bonds10

About N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide

N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide (PubChem CID 11856778) has the molecular formula C28H25BrN2O3S and a molecular weight of 549.49 g/mol. Its IUPAC name is N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide
PubChem CID11856778
Molecular FormulaC28H25BrN2O3S
Molecular Weight549.49 g/mol
Exact Mass548.08
IUPAC NameN-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1Br
InChIInChI=1S/C28H25BrN2O3S/c1-2-34-24-15-13-21(18-22(24)29)23(32)14-16-26(33)30-28-31-27(20-11-7-4-8-12-20)25(35-28)17-19-9-5-3-6-10-19/h3-13,15,18H,2,14,16-17H2,1H3,(H,30,31,33)
InChIKeyQPUPPWIJBIEASD-UHFFFAOYSA-N
XLogP7.16
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.49
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide (CID 11856778) is N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide is CCOc1ccc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1Br.
What is the InChIKey of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide?
The InChIKey is QPUPPWIJBIEASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O3S/c1-2-34-24-15-13-21(18-22(24)29)23(32)14-16-26(33)30-28-31-27(20-11-7-4-8-12-20)25(35-28)17-19-9-5-3-6-10-19/h3-13,15,18H,2,14,16-17H2,1H3,(H,30,31,33).
What are the key properties of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide?
N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide has a molecular weight of 549.49 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-bromo-4-ethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 11856778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).