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

C24H27N5O2S — CID 100714236

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

3-[(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 100714236) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• PubChem CID: 100714236
• Molecular Formula: C24H27N5O2S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.19
• IUPAC Name: 3-[(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• SMILES: COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)[nH]c1C
• InChI: InChI=1S/C24H27N5O2S/c1-15-14-17(16(2)26-15)23-22(19-9-6-7-12-25-19)28-24(32)29(23)13-11-21(30)27-18-8-4-5-10-20(18)31-3/h4-10,12,14,22-23,26H,11,13H2,1-3H3,(H,27,30)(H,28,32)/t22-,23-/m1/s1
• InChIKey: VJGUNDJVUKJGGU-DHIUTWEWSA-N
• XLogP: 4.04
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (CID 100714236) is 3-[(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)[nH]c1C.

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

The InChIKey is VJGUNDJVUKJGGU-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-15-14-17(16(2)26-15)23-22(19-9-6-7-12-25-19)28-24(32)29(23)13-11-21(30)27-18-8-4-5-10-20(18)31-3/h4-10,12,14,22-23,26H,11,13H2,1-3H3,(H,27,30)(H,28,32)/t22-,23-/m1/s1.

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

3-[(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 449.58 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 100714236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).