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

C34H38ClN5S — CID 100519116

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

(4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100519116) has the molecular formula C34H38ClN5S and a molecular weight of 584.23 g/mol. Its IUPAC name is (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100519116
• Molecular Formula: C34H38ClN5S
• Molecular Weight: 584.23 g/mol
• Exact Mass: 583.25
• IUPAC Name: (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-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(N4CCC(C)CC4)c(Cl)c3)c2C)c1C
• InChI: InChI=1S/C34H38ClN5S/c1-21-14-17-38(18-15-21)31-13-12-26(20-28(31)35)40-33(32(37-34(40)41)29-10-6-7-16-36-29)27-19-23(3)39(25(27)5)30-11-8-9-22(2)24(30)4/h6-13,16,19-21,32-33H,14-15,17-18H2,1-5H3,(H,37,41)/t32-,33+/m1/s1
• InChIKey: XIKWMJARSBDGBH-SAIUNTKASA-N
• XLogP: 8.17
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.23
LogP ≤ 5	8.17
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 (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100519116) is (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-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 (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-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(N4CCC(C)CC4)c(Cl)c3)c2C)c1C.

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

The InChIKey is XIKWMJARSBDGBH-SAIUNTKASA-N. The full InChI is InChI=1S/C34H38ClN5S/c1-21-14-17-38(18-15-21)31-13-12-26(20-28(31)35)40-33(32(37-34(40)41)29-10-6-7-16-36-29)27-19-23(3)39(25(27)5)30-11-8-9-22(2)24(30)4/h6-13,16,19-21,32-33H,14-15,17-18H2,1-5H3,(H,37,41)/t32-,33+/m1/s1.

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

(4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 584.23 g/mol, XLogP of 8.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100519116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).