N-[5-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide

C29H29N5O2S — CID 100592441

About N-[5-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide

N-[5-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (PubChem CID 100592441) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[5-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• PubChem CID: 100592441
• Molecular Formula: C29H29N5O2S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.20
• IUPAC Name: N-[5-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3)c2C)cc1NC(C)=O
• InChI: InChI=1S/C29H29N5O2S/c1-18-16-23(19(2)33(18)21-10-6-5-7-11-21)28-27(24-12-8-9-15-30-24)32-29(37)34(28)22-13-14-26(36-4)25(17-22)31-20(3)35/h5-17,27-28H,1-4H3,(H,31,35)(H,32,37)/t27-,28-/m1/s1
• InChIKey: IUBSBZSNTMBFGF-VSGBNLITSA-N
• XLogP: 5.63
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (CID 100592441) is N-[5-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

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

The canonical SMILES for N-[5-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3)c2C)cc1NC(C)=O.

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

The InChIKey is IUBSBZSNTMBFGF-VSGBNLITSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-18-16-23(19(2)33(18)21-10-6-5-7-11-21)28-27(24-12-8-9-15-30-24)32-29(37)34(28)22-13-14-26(36-4)25(17-22)31-20(3)35/h5-17,27-28H,1-4H3,(H,31,35)(H,32,37)/t27-,28-/m1/s1.

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

N-[5-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide has a molecular weight of 511.65 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4S,5R)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 100592441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).