(4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C30H36ClN5S — CID 125081808

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

(4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125081808) has the molecular formula C30H36ClN5S and a molecular weight of 534.17 g/mol. Its IUPAC name is (4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125081808
• Molecular Formula: C30H36ClN5S
• Molecular Weight: 534.17 g/mol
• Exact Mass: 533.24
• IUPAC Name: (4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccn3C3CCCC3)cc2Cl)C1
• InChI: InChI=1S/C30H36ClN5S/c1-20-16-21(2)19-34(18-20)26-13-12-23(17-24(26)31)36-29(27-11-7-15-35(27)22-8-3-4-9-22)28(33-30(36)37)25-10-5-6-14-32-25/h5-7,10-15,17,20-22,28-29H,3-4,8-9,16,18-19H2,1-2H3,(H,33,37)/t20-,21+,28-,29+/m1/s1
• InChIKey: ZUDFMSAZQDWKEB-XTRXHUIHSA-N
• XLogP: 7.31
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.17
LogP ≤ 5	7.31
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 125081808) is (4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccn3C3CCCC3)cc2Cl)C1.

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

The InChIKey is ZUDFMSAZQDWKEB-XTRXHUIHSA-N. The full InChI is InChI=1S/C30H36ClN5S/c1-20-16-21(2)19-34(18-20)26-13-12-23(17-24(26)31)36-29(27-11-7-15-35(27)22-8-3-4-9-22)28(33-30(36)37)25-10-5-6-14-32-25/h5-7,10-15,17,20-22,28-29H,3-4,8-9,16,18-19H2,1-2H3,(H,33,37)/t20-,21+,28-,29+/m1/s1.

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

(4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 534.17 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125081808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).