2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C22H23N5O2S — CID 100578786

IUPAC2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
SMILESCOCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc[nH]2)cc1C
InChIInChI=1S/C22H23N5O2S/c1-14-12-15(8-9-16(14)25-19(28)13-29-2)27-21(18-7-5-11-24-18)20(26-22(27)30)17-6-3-4-10-23-17/h3-12,20-21,24H,13H2,1-2H3,(H,25,28)(H,26,30)/t20-,21-/m1/s1
InChIKeySTFFNLZAOJHHJV-NHCUHLMSSA-N
MW421.53 g/mol
LogP3.48
Rot. Bonds6

About 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100578786) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
PubChem CID100578786
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
SMILESCOCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc[nH]2)cc1C
InChIInChI=1S/C22H23N5O2S/c1-14-12-15(8-9-16(14)25-19(28)13-29-2)27-21(18-7-5-11-24-18)20(26-22(27)30)17-6-3-4-10-23-17/h3-12,20-21,24H,13H2,1-2H3,(H,25,28)(H,26,30)/t20-,21-/m1/s1
InChIKeySTFFNLZAOJHHJV-NHCUHLMSSA-N
XLogP3.48
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[2-methyl-4-[(4R,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100578776
2-methoxy-N-[2-methyl-4-[(4S,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100584097
2-methoxy-N-[2-methyl-4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100578646
2-methoxy-N-[2-methyl-4-[5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 133243583
N-[4-[(4R,5R)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 100579743
2-methoxy-N-[2-methyl-4-[(4R,5S)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100578542
2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide
CID 100580075
N-[4-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 100583894
N-[4-[(4S,5S)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 100578724
2-methoxy-N-[4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide
CID 133243461
N-[4-[(4S,5S)-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 100579322
N-[4-[(4R,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 100579941

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The IUPAC name of 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100578786) is 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc[nH]2)cc1C.
What is the InChIKey of 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The InChIKey is STFFNLZAOJHHJV-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14-12-15(8-9-16(14)25-19(28)13-29-2)27-21(18-7-5-11-24-18)20(26-22(27)30)17-6-3-4-10-23-17/h3-12,20-21,24H,13H2,1-2H3,(H,25,28)(H,26,30)/t20-,21-/m1/s1.
What are the key properties of 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 421.53 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100578786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).