4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide

C25H29N5O4S — CID 5200501

IUPAC4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide
SMILESCC(=O)NCCCC(=O)NN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1cccc(C)c1
InChIInChI=1S/C25H29N5O4S/c1-17-8-6-11-20(14-17)27-23(33)15-21-24(34)29(16-19-9-4-3-5-10-19)25(35)30(21)28-22(32)12-7-13-26-18(2)31/h3-6,8-11,14,21H,7,12-13,15-16H2,1-2H3,(H,26,31)(H,27,33)(H,28,32)
InChIKeyFXYBTPZVADDLGO-UHFFFAOYSA-N
MW495.61 g/mol
LogP2.27
Rot. Bonds10

About 4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide

4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide (PubChem CID 5200501) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide.

Molecular Properties

Compound Name4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide
PubChem CID5200501
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide
SMILESCC(=O)NCCCC(=O)NN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1cccc(C)c1
InChIInChI=1S/C25H29N5O4S/c1-17-8-6-11-20(14-17)27-23(33)15-21-24(34)29(16-19-9-4-3-5-10-19)25(35)30(21)28-22(32)12-7-13-26-18(2)31/h3-6,8-11,14,21H,7,12-13,15-16H2,1-2H3,(H,26,31)(H,27,33)(H,28,32)
InChIKeyFXYBTPZVADDLGO-UHFFFAOYSA-N
XLogP2.27
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide?
The IUPAC name of 4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide (CID 5200501) is 4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide.
What is the SMILES notation for 4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide?
The canonical SMILES for 4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide is CC(=O)NCCCC(=O)NN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1cccc(C)c1.
What is the InChIKey of 4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide?
The InChIKey is FXYBTPZVADDLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-17-8-6-11-20(14-17)27-23(33)15-21-24(34)29(16-19-9-4-3-5-10-19)25(35)30(21)28-22(32)12-7-13-26-18(2)31/h3-6,8-11,14,21H,7,12-13,15-16H2,1-2H3,(H,26,31)(H,27,33)(H,28,32).
What are the key properties of 4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide?
4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide has a molecular weight of 495.61 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[3-benzyl-5-[2-(3-methylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanamide is sourced from PubChem (CID 5200501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).