N-[2-methyl-4-[(4S,5R)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

C29H29N5OS — CID 100554668

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

N-[2-methyl-4-[(4S,5R)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (PubChem CID 100554668) has the molecular formula C29H29N5OS and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[2-methyl-4-[(4S,5R)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-methyl-4-[(4S,5R)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• PubChem CID: 100554668
• Molecular Formula: C29H29N5OS
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.21
• IUPAC Name: N-[2-methyl-4-[(4S,5R)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1C
• InChI: InChI=1S/C29H29N5OS/c1-4-26(35)31-23-14-13-22(18-20(23)3)34-28(27(32-29(34)36)24-11-5-6-15-30-24)25-12-8-16-33(25)21-10-7-9-19(2)17-21/h5-18,27-28H,4H2,1-3H3,(H,31,35)(H,32,36)/t27-,28+/m1/s1
• InChIKey: NZJOSRJDJIZOFQ-IZLXSDGUSA-N
• XLogP: 6.01
• 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	6.01
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 N-[2-methyl-4-[(4S,5R)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The IUPAC name of N-[2-methyl-4-[(4S,5R)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (CID 100554668) is N-[2-methyl-4-[(4S,5R)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

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

The canonical SMILES for N-[2-methyl-4-[(4S,5R)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C)c2)cc1C.

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

The InChIKey is NZJOSRJDJIZOFQ-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H29N5OS/c1-4-26(35)31-23-14-13-22(18-20(23)3)34-28(27(32-29(34)36)24-11-5-6-15-30-24)25-12-8-16-33(25)21-10-7-9-19(2)17-21/h5-18,27-28H,4H2,1-3H3,(H,31,35)(H,32,36)/t27-,28+/m1/s1.

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

N-[2-methyl-4-[(4S,5R)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide has a molecular weight of 495.65 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-4-[(4S,5R)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 100554668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).