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

C23H25N5O2S — CID 100584097

IUPAC2-methoxy-N-[2-methyl-4-[(4S,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
SMILESCOCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)cc1C
InChIInChI=1S/C23H25N5O2S/c1-14-12-16(8-10-17(14)26-20(29)13-30-3)28-22(19-9-7-15(2)25-19)21(27-23(28)31)18-6-4-5-11-24-18/h4-12,21-22,25H,13H2,1-3H3,(H,26,29)(H,27,31)/t21-,22+/m1/s1
InChIKeyOCUFEIYMZCGZJI-YADHBBJMSA-N
MW435.55 g/mol
LogP3.79
Rot. Bonds6

About 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

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 (PubChem CID 100584097) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-methoxy-N-[2-methyl-4-[(4S,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
PubChem CID100584097
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name2-methoxy-N-[2-methyl-4-[(4S,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
SMILESCOCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)cc1C
InChIInChI=1S/C23H25N5O2S/c1-14-12-16(8-10-17(14)26-20(29)13-30-3)28-22(19-9-7-15(2)25-19)21(27-23(28)31)18-6-4-5-11-24-18/h4-12,21-22,25H,13H2,1-3H3,(H,26,29)(H,27,31)/t21-,22+/m1/s1
InChIKeyOCUFEIYMZCGZJI-YADHBBJMSA-N
XLogP3.79
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.79
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

N-[2-chloro-4-[(4S,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100577932
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,5S)-4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100578786
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-methyl-N-[2-methyl-4-[5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
CID 133157449
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
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
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
N-[4-[(4R,5R)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 100579743
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-(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-[(4S,5S)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
CID 100578724

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)cc1C.
What is the InChIKey of 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?
The InChIKey is OCUFEIYMZCGZJI-YADHBBJMSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-14-12-16(8-10-17(14)26-20(29)13-30-3)28-22(19-9-7-15(2)25-19)21(27-23(28)31)18-6-4-5-11-24-18/h4-12,21-22,25H,13H2,1-3H3,(H,26,29)(H,27,31)/t21-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 435.55 g/mol, XLogP of 3.79, 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,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100584097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).