2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C22H23N5O2S — CID 100571854

IUPAC2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
SMILESCOCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C)c2)cc1
InChIInChI=1S/C22H23N5O2S/c1-26-12-10-15(13-26)21-20(18-5-3-4-11-23-18)25-22(30)27(21)17-8-6-16(7-9-17)24-19(28)14-29-2/h3-13,20-21H,14H2,1-2H3,(H,24,28)(H,25,30)/t20-,21-/m0/s1
InChIKeyWWJMLVXVAHPILW-SFTDATJTSA-N
MW421.53 g/mol
LogP3.18
Rot. Bonds6

About 2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100571854) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
PubChem CID100571854
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
SMILESCOCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C)c2)cc1
InChIInChI=1S/C22H23N5O2S/c1-26-12-10-15(13-26)21-20(18-5-3-4-11-23-18)25-22(30)27(21)17-8-6-16(7-9-17)24-19(28)14-29-2/h3-13,20-21H,14H2,1-2H3,(H,24,28)(H,25,30)/t20-,21-/m0/s1
InChIKeyWWJMLVXVAHPILW-SFTDATJTSA-N
XLogP3.18
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100589973
N-[4-[(4R,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100566083
N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 133217243
2-methoxy-N-[4-[(4S,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100566269
2-methoxy-N-[4-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100570101
N-[4-[(4S,5R)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100570296
N-[4-[(4R,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100566591
N-[4-[(4R,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100567690
N-[4-[(4R,5R)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100567672
2-methoxy-N-[4-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100566500
2-methoxy-N-[4-[(4S,5S)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100570076
2-methoxy-N-[4-[(4S,5R)-5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100567271

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The IUPAC name of 2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100571854) is 2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C)c2)cc1.
What is the InChIKey of 2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The InChIKey is WWJMLVXVAHPILW-SFTDATJTSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-26-12-10-15(13-26)21-20(18-5-3-4-11-23-18)25-22(30)27(21)17-8-6-16(7-9-17)24-19(28)14-29-2/h3-13,20-21H,14H2,1-2H3,(H,24,28)(H,25,30)/t20-,21-/m0/s1.
What are the key properties of 2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 421.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100571854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).