(4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C30H29ClN6O2S — CID 100520392

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

(4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100520392) has the molecular formula C30H29ClN6O2S and a molecular weight of 573.12 g/mol. Its IUPAC name is (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100520392
• Molecular Formula: C30H29ClN6O2S
• Molecular Weight: 573.12 g/mol
• Exact Mass: 572.18
• IUPAC Name: (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3-c3cccc([N+](=O)[O-])c3)cc2Cl)CC1
• InChI: InChI=1S/C30H29ClN6O2S/c1-20-12-16-34(17-13-20)26-11-10-22(19-24(26)31)36-29(28(33-30(36)40)25-8-2-3-14-32-25)27-9-5-15-35(27)21-6-4-7-23(18-21)37(38)39/h2-11,14-15,18-20,28-29H,12-13,16-17H2,1H3,(H,33,40)/t28-,29+/m0/s1
• InChIKey: GLSHOGKNICWMGE-URLMMPGGSA-N
• XLogP: 6.85
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	6.85
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100520392) is (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3-c3cccc([N+](=O)[O-])c3)cc2Cl)CC1.

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

The InChIKey is GLSHOGKNICWMGE-URLMMPGGSA-N. The full InChI is InChI=1S/C30H29ClN6O2S/c1-20-12-16-34(17-13-20)26-11-10-22(19-24(26)31)36-29(28(33-30(36)40)25-8-2-3-14-32-25)27-9-5-15-35(27)21-6-4-7-23(18-21)37(38)39/h2-11,14-15,18-20,28-29H,12-13,16-17H2,1H3,(H,33,40)/t28-,29+/m0/s1.

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

(4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 573.12 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100520392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).