(4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C35H40ClN5S — CID 125077366

About (4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125077366) has the molecular formula C35H40ClN5S and a molecular weight of 598.26 g/mol. Its IUPAC name is (4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125077366
• Molecular Formula: C35H40ClN5S
• Molecular Weight: 598.26 g/mol
• Exact Mass: 597.27
• IUPAC Name: (4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N4C[C@@H](C)C[C@H](C)C4)c(Cl)c3)c2C)c1C
• InChI: InChI=1S/C35H40ClN5S/c1-21-16-22(2)20-39(19-21)32-14-13-27(18-29(32)36)41-34(33(38-35(41)42)30-11-7-8-15-37-30)28-17-24(4)40(26(28)6)31-12-9-10-23(3)25(31)5/h7-15,17-18,21-22,33-34H,16,19-20H2,1-6H3,(H,38,42)/t21-,22-,33-,34+/m0/s1
• InChIKey: FLZBIWRDKRMRBN-GNIPUNEXSA-N
• XLogP: 8.42
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.26
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125077366) is (4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N4C[C@@H](C)C[C@H](C)C4)c(Cl)c3)c2C)c1C.

What is the InChIKey of (4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is FLZBIWRDKRMRBN-GNIPUNEXSA-N. The full InChI is InChI=1S/C35H40ClN5S/c1-21-16-22(2)20-39(19-21)32-14-13-27(18-29(32)36)41-34(33(38-35(41)42)30-11-7-8-15-37-30)28-17-24(4)40(26(28)6)31-12-9-10-23(3)25(31)5/h7-15,17-18,21-22,33-34H,16,19-20H2,1-6H3,(H,38,42)/t21-,22-,33-,34+/m0/s1.

What are the key properties of (4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 598.26 g/mol, XLogP of 8.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125077366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).