N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

C27H26N4O3S — CID 25405501

IUPACN-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C27H26N4O3S/c1-18-13-14-22(19(2)15-18)28-24(32)16-23-26(34)30(17-20-9-5-3-6-10-20)27(35)31(23)29-25(33)21-11-7-4-8-12-21/h3-15,23H,16-17H2,1-2H3,(H,28,32)(H,29,33)/t23-/m0/s1
InChIKeyOQJHODCBOFNAEM-QHCPKHFHSA-N
MW486.60 g/mol
LogP3.97
Rot. Bonds7

About N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 25405501) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
PubChem CID25405501
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC NameN-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C27H26N4O3S/c1-18-13-14-22(19(2)15-18)28-24(32)16-23-26(34)30(17-20-9-5-3-6-10-20)27(35)31(23)29-25(33)21-11-7-4-8-12-21/h3-15,23H,16-17H2,1-2H3,(H,28,32)(H,29,33)/t23-/m0/s1
InChIKeyOQJHODCBOFNAEM-QHCPKHFHSA-N
XLogP3.97
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 3288284
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4577263
N-[5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4689465
N-[3-benzyl-5-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 5171151
2-[(4S)-1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(2,4-dimethylphenyl)acetamide
CID 41067068
N-[3-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-bromobenzamide
CID 5017596
ethyl 4-[[2-[1-benzyl-3-[(4-bromobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4249283
N-[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 2892403
N-[3-benzyl-5-[2-(3-chloroanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-4-fluorobenzamide
CID 19584802
ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 5112143
N-[3-benzyl-5-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzamide
CID 4689163
N-[3-benzyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2,4-dichlorobenzamide
CID 19584955

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The IUPAC name of N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 25405501) is N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.
What is the SMILES notation for N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The canonical SMILES for N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is Cc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2ccccc2)c(C)c1.
What is the InChIKey of N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
The InChIKey is OQJHODCBOFNAEM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-18-13-14-22(19(2)15-18)28-24(32)16-23-26(34)30(17-20-9-5-3-6-10-20)27(35)31(23)29-25(33)21-11-7-4-8-12-21/h3-15,23H,16-17H2,1-2H3,(H,28,32)(H,29,33)/t23-/m0/s1.
What are the key properties of N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?
N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 486.60 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-3-benzyl-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 25405501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).