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

C23H25N5O3S — CID 100589973

IUPAC2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
SMILESCOCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C)c2)ccc1OC
InChIInChI=1S/C23H25N5O3S/c1-27-11-9-15(13-27)22-21(17-6-4-5-10-24-17)26-23(32)28(22)16-7-8-19(31-3)18(12-16)25-20(29)14-30-2/h4-13,21-22H,14H2,1-3H3,(H,25,29)(H,26,32)/t21-,22-/m0/s1
InChIKeyKBKLLKOYZWKSSD-VXKWHMMOSA-N
MW451.55 g/mol
LogP3.19
Rot. Bonds7

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

2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100589973) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
PubChem CID100589973
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
SMILESCOCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C)c2)ccc1OC
InChIInChI=1S/C23H25N5O3S/c1-27-11-9-15(13-27)22-21(17-6-4-5-10-24-17)26-23(32)28(22)16-7-8-19(31-3)18(12-16)25-20(29)14-30-2/h4-13,21-22H,14H2,1-3H3,(H,25,29)(H,26,32)/t21-,22-/m0/s1
InChIKeyKBKLLKOYZWKSSD-VXKWHMMOSA-N
XLogP3.19
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(4R,5S)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
CID 100586266
2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100571854
2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(1-methylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100588261
2-methoxy-N-[2-methoxy-5-[(4S,5R)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100588378
2-methoxy-N-[2-methoxy-5-[(4S,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100584737
2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]phenyl]acetamide
CID 100584664
2-methoxy-N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100588297
methyl 2-[2-[(4S,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100590341
methyl 2-[2-[(4S,5S)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100590350
N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
CID 100585288
methyl 4-[2-[(4S,5S)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100590426
2-methoxy-N-[2-methoxy-5-[5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 133243673

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The IUPAC name of 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) is 2-methoxy-N-[2-methoxy-5-[(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-[2-methoxy-5-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C)c2)ccc1OC.
What is the InChIKey of 2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
The InChIKey is KBKLLKOYZWKSSD-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-27-11-9-15(13-27)22-21(17-6-4-5-10-24-17)26-23(32)28(22)16-7-8-19(31-3)18(12-16)25-20(29)14-30-2/h4-13,21-22H,14H2,1-3H3,(H,25,29)(H,26,32)/t21-,22-/m0/s1.
What are the key properties of 2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?
2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 451.55 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-methoxy-5-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100589973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).