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

C31H30ClN5O4S — CID 100521467

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

(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100521467) has the molecular formula C31H30ClN5O4S and a molecular weight of 604.13 g/mol. Its IUPAC name is (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100521467
• Molecular Formula: C31H30ClN5O4S
• Molecular Weight: 604.13 g/mol
• Exact Mass: 603.17
• IUPAC Name: (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)o1
• InChI: InChI=1S/C31H30ClN5O4S/c1-19-12-15-35(16-13-19)25-9-7-20(17-23(25)32)36-30(29(34-31(36)42)24-5-3-4-14-33-24)27-11-10-26(41-27)22-8-6-21(37(38)39)18-28(22)40-2/h3-11,14,17-19,29-30H,12-13,15-16H2,1-2H3,(H,34,42)/t29-,30+/m1/s1
• InChIKey: IZACLTMSFJYWEC-IHLOFXLRSA-N
• XLogP: 7.33
• TPSA: 96.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.13
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100521467) is (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)o1.

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

The InChIKey is IZACLTMSFJYWEC-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H30ClN5O4S/c1-19-12-15-35(16-13-19)25-9-7-20(17-23(25)32)36-30(29(34-31(36)42)24-5-3-4-14-33-24)27-11-10-26(41-27)22-8-6-21(37(38)39)18-28(22)40-2/h3-11,14,17-19,29-30H,12-13,15-16H2,1-2H3,(H,34,42)/t29-,30+/m1/s1.

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

(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 604.13 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100521467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).