N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

C18H23N3O4S — CID 55957884

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C18H23N3O4S/c1-12(2)16(20-14(22)10-13-6-4-3-5-7-13)17(24)19-8-9-21-15(23)11-26-18(21)25/h3-7,12,16H,8-11H2,1-2H3,(H,19,24)(H,20,22)
InChIKeyMLEJTZYESPDKJG-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.18
Rot. Bonds8

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (PubChem CID 55957884) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
PubChem CID55957884
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C18H23N3O4S/c1-12(2)16(20-14(22)10-13-6-4-3-5-7-13)17(24)19-8-9-21-15(23)11-26-18(21)25/h3-7,12,16H,8-11H2,1-2H3,(H,19,24)(H,20,22)
InChIKeyMLEJTZYESPDKJG-UHFFFAOYSA-N
XLogP1.18
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-benzylsulfanyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
CID 9459483
(2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9248803
(2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 9248801
N-(2-aminoethyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide;hydrochloride
CID 119382456
3-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-[(2-phenylacetyl)amino]butanamide
CID 84941976
2-anilino-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 119726337
(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(3-pyrazol-1-ylpropyl)butanamide
CID 37394573
3-methyl-N-[2-(methylamino)propyl]-2-[(2-phenylacetyl)amino]butanamide
CID 120829738
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 17471911
N-[2-(cycloheptylamino)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 119619459
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9061153
1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 108894217

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (CID 55957884) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is CC(C)C(NC(=O)Cc1ccccc1)C(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The InChIKey is MLEJTZYESPDKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-12(2)16(20-14(22)10-13-6-4-3-5-7-13)17(24)19-8-9-21-15(23)11-26-18(21)25/h3-7,12,16H,8-11H2,1-2H3,(H,19,24)(H,20,22).
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide has a molecular weight of 377.47 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 55957884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).