(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C33H37ClN6S — CID 125080650

About (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125080650) has the molecular formula C33H37ClN6S and a molecular weight of 585.22 g/mol. Its IUPAC name is (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125080650
• Molecular Formula: C33H37ClN6S
• Molecular Weight: 585.22 g/mol
• Exact Mass: 584.25
• IUPAC Name: (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cccnc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)c1C
• InChI: InChI=1S/C33H37ClN6S/c1-20-15-21(2)19-38(18-20)29-12-11-25(17-27(29)34)40-31(30(37-33(40)41)28-10-6-7-13-35-28)26-16-23(4)39(24(26)5)32-22(3)9-8-14-36-32/h6-14,16-17,20-21,30-31H,15,18-19H2,1-5H3,(H,37,41)/t20-,21-,30+,31-/m1/s1
• InChIKey: SNKCCSAINRFIQC-OYFHWARDSA-N
• XLogP: 7.51
• TPSA: 49.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.22
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125080650) is (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cccnc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)c1C.

What is the InChIKey of (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is SNKCCSAINRFIQC-OYFHWARDSA-N. The full InChI is InChI=1S/C33H37ClN6S/c1-20-15-21(2)19-38(18-20)29-12-11-25(17-27(29)34)40-31(30(37-33(40)41)28-10-6-7-13-35-28)26-16-23(4)39(24(26)5)32-22(3)9-8-14-36-32/h6-14,16-17,20-21,30-31H,15,18-19H2,1-5H3,(H,37,41)/t20-,21-,30+,31-/m1/s1.

What are the key properties of (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 585.22 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125080650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).