N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide

C16H20N4O5S — CID 51565631

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C16H20N4O5S/c1-11(12-4-3-5-13(8-12)20(24)25)18(2)9-14(21)17-6-7-19-15(22)10-26-16(19)23/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,17,21)/t11-/m1/s1
InChIKeyGXJHFTIFUPPRKW-LLVKDONJSA-N
MW380.43 g/mol
LogP1.40
Rot. Bonds8

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide (PubChem CID 51565631) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide
PubChem CID51565631
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C16H20N4O5S/c1-11(12-4-3-5-13(8-12)20(24)25)18(2)9-14(21)17-6-7-19-15(22)10-26-16(19)23/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,17,21)/t11-/m1/s1
InChIKeyGXJHFTIFUPPRKW-LLVKDONJSA-N
XLogP1.40
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 47011169
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CID 47011171
2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 24568213
2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(1,2-oxazol-3-yl)acetamide
CID 42937133
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-nitroacetamide
CID 108814531
N-(3-chloro-4-fluorophenyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 46563808
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
methyl 2-[[2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55412524
(2S)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 9248801
ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9353984
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide (CID 51565631) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide is C[C@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide?
The InChIKey is GXJHFTIFUPPRKW-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-11(12-4-3-5-13(8-12)20(24)25)18(2)9-14(21)17-6-7-19-15(22)10-26-16(19)23/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,17,21)/t11-/m1/s1.
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide has a molecular weight of 380.43 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide is sourced from PubChem (CID 51565631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).