3-[(4R,5R)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide

C27H28N6OS2 — CID 100708782

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

3-[(4R,5R)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (PubChem CID 100708782) has the molecular formula C27H28N6OS2 and a molecular weight of 516.70 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5R)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
• PubChem CID: 100708782
• Molecular Formula: C27H28N6OS2
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.18
• IUPAC Name: 3-[(4R,5R)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
• SMILES: Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)c1
• InChI: InChI=1S/C27H28N6OS2/c1-17-7-6-8-20(15-17)30-23(34)10-13-32-25(24(31-26(32)35)22-9-4-5-11-28-22)21-16-18(2)33(19(21)3)27-29-12-14-36-27/h4-9,11-12,14-16,24-25H,10,13H2,1-3H3,(H,30,34)(H,31,35)/t24-,25+/m0/s1
• InChIKey: WMJBCNGMWYUGGF-LOSJGSFVSA-N
• XLogP: 5.26
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4R,5R)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (CID 100708782) is 3-[(4R,5R)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

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

The canonical SMILES for 3-[(4R,5R)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3nccs3)c2C)c1.

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

The InChIKey is WMJBCNGMWYUGGF-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H28N6OS2/c1-17-7-6-8-20(15-17)30-23(34)10-13-32-25(24(31-26(32)35)22-9-4-5-11-28-22)21-16-18(2)33(19(21)3)27-29-12-14-36-27/h4-9,11-12,14-16,24-25H,10,13H2,1-3H3,(H,30,34)(H,31,35)/t24-,25+/m0/s1.

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

3-[(4R,5R)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide has a molecular weight of 516.70 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5R)-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 100708782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).