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

C32H35ClN6S — CID 100519944

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

(4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100519944) has the molecular formula C32H35ClN6S and a molecular weight of 571.19 g/mol. Its IUPAC name is (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100519944
• Molecular Formula: C32H35ClN6S
• Molecular Weight: 571.19 g/mol
• Exact Mass: 570.23
• IUPAC Name: (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccn3-c3ccc(N(C)C)cc3)cc2Cl)CC1
• InChI: InChI=1S/C32H35ClN6S/c1-22-15-19-37(20-16-22)28-14-13-25(21-26(28)33)39-31(30(35-32(39)40)27-7-4-5-17-34-27)29-8-6-18-38(29)24-11-9-23(10-12-24)36(2)3/h4-14,17-18,21-22,30-31H,15-16,19-20H2,1-3H3,(H,35,40)/t30-,31-/m1/s1
• InChIKey: GBTBZBZNWKJFCU-FIRIVFDPSA-N
• XLogP: 7.01
• TPSA: 39.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.19
LogP ≤ 5	7.01
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': '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-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100519944) is (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-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-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccn3-c3ccc(N(C)C)cc3)cc2Cl)CC1.

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

The InChIKey is GBTBZBZNWKJFCU-FIRIVFDPSA-N. The full InChI is InChI=1S/C32H35ClN6S/c1-22-15-19-37(20-16-22)28-14-13-25(21-26(28)33)39-31(30(35-32(39)40)27-7-4-5-17-34-27)29-8-6-18-38(29)24-11-9-23(10-12-24)36(2)3/h4-14,17-18,21-22,30-31H,15-16,19-20H2,1-3H3,(H,35,40)/t30-,31-/m1/s1.

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

(4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 571.19 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100519944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).