2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide

C26H30N4O4S — CID 55553771

IUPAC2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
SMILESCc1ccc(/C=C2\SC(=O)N(CCNC(=O)C(NC(=O)NCc3ccccc3)C(C)C)C2=O)cc1
InChIInChI=1S/C26H30N4O4S/c1-17(2)22(29-25(33)28-16-20-7-5-4-6-8-20)23(31)27-13-14-30-24(32)21(35-26(30)34)15-19-11-9-18(3)10-12-19/h4-12,15,17,22H,13-14,16H2,1-3H3,(H,27,31)(H2,28,29,33)/b21-15-
InChIKeyPHAQFSSJWVLLOU-QNGOZBTKSA-N
MW494.62 g/mol
LogP3.67
Rot. Bonds9

About 2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide

2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide (PubChem CID 55553771) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
PubChem CID55553771
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
SMILESCc1ccc(/C=C2\SC(=O)N(CCNC(=O)C(NC(=O)NCc3ccccc3)C(C)C)C2=O)cc1
InChIInChI=1S/C26H30N4O4S/c1-17(2)22(29-25(33)28-16-20-7-5-4-6-8-20)23(31)27-13-14-30-24(32)21(35-26(30)34)15-19-11-9-18(3)10-12-19/h4-12,15,17,22H,13-14,16H2,1-3H3,(H,27,31)(H2,28,29,33)/b21-15-
InChIKeyPHAQFSSJWVLLOU-QNGOZBTKSA-N
XLogP3.67
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380
N-[1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4797819
N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 55944182
N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3987202
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbutanamide
CID 43008133
(3S)-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbutanamide
CID 7921247
N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 71889037
N-[1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 5138945
tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate
CID 55561288
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 55936728
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
benzyl N-[4-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-4-oxobutyl]carbamate
CID 55883185

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide?
The IUPAC name of 2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide (CID 55553771) is 2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide is Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)C(NC(=O)NCc3ccccc3)C(C)C)C2=O)cc1.
What is the InChIKey of 2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide?
The InChIKey is PHAQFSSJWVLLOU-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-17(2)22(29-25(33)28-16-20-7-5-4-6-8-20)23(31)27-13-14-30-24(32)21(35-26(30)34)15-19-11-9-18(3)10-12-19/h4-12,15,17,22H,13-14,16H2,1-3H3,(H,27,31)(H2,28,29,33)/b21-15-.
What are the key properties of 2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide?
2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide has a molecular weight of 494.62 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide is sourced from PubChem (CID 55553771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).