2-methyl-N-[2-methyl-4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

C29H29N5OS — CID 133157397

About 2-methyl-N-[2-methyl-4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

2-methyl-N-[2-methyl-4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (PubChem CID 133157397) has the molecular formula C29H29N5OS and a molecular weight of 495.65 g/mol. Its IUPAC name is 2-methyl-N-[2-methyl-4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[2-methyl-4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• PubChem CID: 133157397
• Molecular Formula: C29H29N5OS
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.21
• IUPAC Name: 2-methyl-N-[2-methyl-4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccccc2)ccc1NC(=O)C(C)C
• InChI: InChI=1S/C29H29N5OS/c1-19(2)28(35)31-23-15-14-22(18-20(23)3)34-27(26(32-29(34)36)24-12-7-8-16-30-24)25-13-9-17-33(25)21-10-5-4-6-11-21/h4-19,26-27H,1-3H3,(H,31,35)(H,32,36)
• InChIKey: NBRLDTZDCSJAMK-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
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 2-methyl-N-[2-methyl-4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The IUPAC name of 2-methyl-N-[2-methyl-4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (CID 133157397) is 2-methyl-N-[2-methyl-4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

What is the SMILES notation for 2-methyl-N-[2-methyl-4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The canonical SMILES for 2-methyl-N-[2-methyl-4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccccc2)ccc1NC(=O)C(C)C.

What is the InChIKey of 2-methyl-N-[2-methyl-4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The InChIKey is NBRLDTZDCSJAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5OS/c1-19(2)28(35)31-23-15-14-22(18-20(23)3)34-27(26(32-29(34)36)24-12-7-8-16-30-24)25-13-9-17-33(25)21-10-5-4-6-11-21/h4-19,26-27H,1-3H3,(H,31,35)(H,32,36).

What are the key properties of 2-methyl-N-[2-methyl-4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

2-methyl-N-[2-methyl-4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide has a molecular weight of 495.65 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-methyl-4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 133157397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).