N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C24H27N5O2S — CID 100593900

About N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100593900) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100593900
• Molecular Formula: C24H27N5O2S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.19
• IUPAC Name: N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)cc1NC(C)=O
• InChI: InChI=1S/C24H27N5O2S/c1-15(2)28-13-7-9-20(28)23-22(18-8-5-6-12-25-18)27-24(32)29(23)17-10-11-21(31-4)19(14-17)26-16(3)30/h5-15,22-23H,1-4H3,(H,26,30)(H,27,32)/t22-,23-/m0/s1
• InChIKey: HTGSVKHBKIGSBH-GOTSBHOMSA-N
• XLogP: 4.61
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
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-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100593900) is N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)cc1NC(C)=O.

What is the InChIKey of N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is HTGSVKHBKIGSBH-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-15(2)28-13-7-9-20(28)23-22(18-8-5-6-12-25-18)27-24(32)29(23)17-10-11-21(31-4)19(14-17)26-16(3)30/h5-15,22-23H,1-4H3,(H,26,30)(H,27,32)/t22-,23-/m0/s1.

What are the key properties of N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 449.58 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[(4R,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100593900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).