N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide

C31H32N2O4S — CID 11856514

IUPACN-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide
SMILESCCOc1cc(C)c(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1OCC
InChIInChI=1S/C31H32N2O4S/c1-4-36-26-18-21(3)24(20-27(26)37-5-2)25(34)16-17-29(35)32-31-33-30(23-14-10-7-11-15-23)28(38-31)19-22-12-8-6-9-13-22/h6-15,18,20H,4-5,16-17,19H2,1-3H3,(H,32,33,35)
InChIKeyJNJQFLCWWUSMFO-UHFFFAOYSA-N
MW528.67 g/mol
LogP7.11
Rot. Bonds12

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

N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide (PubChem CID 11856514) has the molecular formula C31H32N2O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide
PubChem CID11856514
Molecular FormulaC31H32N2O4S
Molecular Weight528.67 g/mol
Exact Mass528.21
IUPAC NameN-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide
SMILESCCOc1cc(C)c(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1OCC
InChIInChI=1S/C31H32N2O4S/c1-4-36-26-18-21(3)24(20-27(26)37-5-2)25(34)16-17-29(35)32-31-33-30(23-14-10-7-11-15-23)28(38-31)19-22-12-8-6-9-13-22/h6-15,18,20H,4-5,16-17,19H2,1-3H3,(H,32,33,35)
InChIKeyJNJQFLCWWUSMFO-UHFFFAOYSA-N
XLogP7.11
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide (CID 11856514) is N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide is CCOc1cc(C)c(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1OCC.
What is the InChIKey of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide?
The InChIKey is JNJQFLCWWUSMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4S/c1-4-36-26-18-21(3)24(20-27(26)37-5-2)25(34)16-17-29(35)32-31-33-30(23-14-10-7-11-15-23)28(38-31)19-22-12-8-6-9-13-22/h6-15,18,20H,4-5,16-17,19H2,1-3H3,(H,32,33,35).
What are the key properties of N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide?
N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide has a molecular weight of 528.67 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-(4,5-diethoxy-2-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 11856514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).