N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

C29H29ClN6O2S — CID 100575919

About N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 100575919) has the molecular formula C29H29ClN6O2S and a molecular weight of 561.11 g/mol. Its IUPAC name is N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 100575919
• Molecular Formula: C29H29ClN6O2S
• Molecular Weight: 561.11 g/mol
• Exact Mass: 560.18
• IUPAC Name: N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cc(C)ccn3)c2C)cc1Cl
• InChI: InChI=1S/C29H29ClN6O2S/c1-17-10-12-32-25(13-17)35-18(2)14-21(19(35)3)28-27(24-7-5-6-11-31-24)34-29(39)36(28)20-8-9-23(22(30)15-20)33-26(37)16-38-4/h5-15,27-28H,16H2,1-4H3,(H,33,37)(H,34,39)/t27-,28+/m1/s1
• InChIKey: NRDANOOPJLBGMV-IZLXSDGUSA-N
• XLogP: 5.61
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.11
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The IUPAC name of N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 100575919) is N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The canonical SMILES for N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cc(C)ccn3)c2C)cc1Cl.

What is the InChIKey of N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The InChIKey is NRDANOOPJLBGMV-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H29ClN6O2S/c1-17-10-12-32-25(13-17)35-18(2)14-21(19(35)3)28-27(24-7-5-6-11-31-24)34-29(39)36(28)20-8-9-23(22(30)15-20)33-26(37)16-38-4/h5-15,27-28H,16H2,1-4H3,(H,33,37)(H,34,39)/t27-,28+/m1/s1.

What are the key properties of N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 561.11 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(4S,5S)-5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 100575919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).