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

C30H33ClN6S2 — CID 125079386

About (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125079386) has the molecular formula C30H33ClN6S2 and a molecular weight of 577.22 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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125079386
• Molecular Formula: C30H33ClN6S2
• Molecular Weight: 577.22 g/mol
• Exact Mass: 576.19
• IUPAC Name: (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)c(C)n1-c1nccs1
• InChI: InChI=1S/C30H33ClN6S2/c1-18-13-19(2)17-35(16-18)26-9-8-22(15-24(26)31)37-28(27(34-29(37)38)25-7-5-6-10-32-25)23-14-20(3)36(21(23)4)30-33-11-12-39-30/h5-12,14-15,18-19,27-28H,13,16-17H2,1-4H3,(H,34,38)/t18-,19-,27+,28-/m1/s1
• InChIKey: NFJNBWYDJFRPSW-FNZLKOBSSA-N
• XLogP: 7.26
• TPSA: 49.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.22
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125079386) is (4R,5R)-1-[3-chloro-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[2,5-dimethyl-1-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)c(C)n1-c1nccs1.

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

The InChIKey is NFJNBWYDJFRPSW-FNZLKOBSSA-N. The full InChI is InChI=1S/C30H33ClN6S2/c1-18-13-19(2)17-35(16-18)26-9-8-22(15-24(26)31)37-28(27(34-29(37)38)25-7-5-6-10-32-25)23-14-20(3)36(21(23)4)30-33-11-12-39-30/h5-12,14-15,18-19,27-28H,13,16-17H2,1-4H3,(H,34,38)/t18-,19-,27+,28-/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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 577.22 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(1,3-thiazol-2-yl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125079386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).