N-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide

C24H28F2N3O4S+ — CID 176686532

IUPACN-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide
SMILESCC1SCC(C(C(=O)NCc2ccccc2)N(CC(F)F)C(=O)CCc2ccc(O)cc2)[N+]1=O
InChIInChI=1S/C24H27F2N3O4S/c1-16-29(33)20(15-34-16)23(24(32)27-13-18-5-3-2-4-6-18)28(14-21(25)26)22(31)12-9-17-7-10-19(30)11-8-17/h2-8,10-11,16,20-21,23H,9,12-15H2,1H3,(H-,27,30,32)/p+1
InChIKeyVPDTTWXSZYRFBB-UHFFFAOYSA-O
MW492.57 g/mol
LogP3.34
Rot. Bonds10

About N-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide

N-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide (PubChem CID 176686532) has the molecular formula C24H28F2N3O4S+ and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide
PubChem CID176686532
Molecular FormulaC24H28F2N3O4S+
Molecular Weight492.57 g/mol
Exact Mass492.18
IUPAC NameN-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide
SMILESCC1SCC(C(C(=O)NCc2ccccc2)N(CC(F)F)C(=O)CCc2ccc(O)cc2)[N+]1=O
InChIInChI=1S/C24H27F2N3O4S/c1-16-29(33)20(15-34-16)23(24(32)27-13-18-5-3-2-4-6-18)28(14-21(25)26)22(31)12-9-17-7-10-19(30)11-8-17/h2-8,10-11,16,20-21,23H,9,12-15H2,1H3,(H-,27,30,32)/p+1
InChIKeyVPDTTWXSZYRFBB-UHFFFAOYSA-O
XLogP3.34
TPSA89.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-difluoroethyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 176686999
N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide
CID 176686457
N-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide
CID 176686992
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methylphenyl)methyl]propanamide
CID 133148986
N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide
CID 176687244
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214141
N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 176687158
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133215178
2-[benzyl(3-phenylpropanoyl)amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 133214149
N-benzyl-N-(3-hydroxy-2-methylpropyl)-3-(4-hydroxyphenyl)propanamide
CID 46992721
N-[(4-hydroxyphenyl)methyl]-N-methoxy-3-phenylpropanamide
CID 71423606
2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132947642

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of N-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide (CID 176686532) is N-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for N-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for N-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide is CC1SCC(C(C(=O)NCc2ccccc2)N(CC(F)F)C(=O)CCc2ccc(O)cc2)[N+]1=O.
What is the InChIKey of N-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide?
The InChIKey is VPDTTWXSZYRFBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27F2N3O4S/c1-16-29(33)20(15-34-16)23(24(32)27-13-18-5-3-2-4-6-18)28(14-21(25)26)22(31)12-9-17-7-10-19(30)11-8-17/h2-8,10-11,16,20-21,23H,9,12-15H2,1H3,(H-,27,30,32)/p+1.
What are the key properties of N-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide?
N-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide has a molecular weight of 492.57 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 176686532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).