N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide

C24H27N5O3S — CID 100585288

About N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide

N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide (PubChem CID 100585288) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
• PubChem CID: 100585288
• Molecular Formula: C24H27N5O3S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.18
• IUPAC Name: N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)ccc1OC
• InChI: InChI=1S/C24H27N5O3S/c1-14-11-17(15(2)26-14)23-22(18-7-5-6-10-25-18)28-24(33)29(23)16-8-9-20(32-4)19(12-16)27-21(30)13-31-3/h5-12,22-23,26H,13H2,1-4H3,(H,27,30)(H,28,33)/t22-,23+/m1/s1
• InChIKey: RWJSCONWSDCZDY-PKTZIBPZSA-N
• XLogP: 3.80
• TPSA: 91.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The IUPAC name of 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) is N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The canonical SMILES for N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide is COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)ccc1OC.

What is the InChIKey of N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The InChIKey is RWJSCONWSDCZDY-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-14-11-17(15(2)26-14)23-22(18-7-5-6-10-25-18)28-24(33)29(23)16-8-9-20(32-4)19(12-16)27-21(30)13-31-3/h5-12,22-23,26H,13H2,1-4H3,(H,27,30)(H,28,33)/t22-,23+/m1/s1.

What are the key properties of N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide has a molecular weight of 465.58 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4S,5S)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide is sourced from PubChem (CID 100585288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).