1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

C29H40N6O2S — CID 166635250

About 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (PubChem CID 166635250) has the molecular formula C29H40N6O2S and a molecular weight of 536.75 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
• PubChem CID: 166635250
• Molecular Formula: C29H40N6O2S
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.29
• IUPAC Name: 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
• SMILES: COc1cc(N(C(=S)NCCCn2cncc2C)C2CCCC2)ccc1OCCCCc1ccnc(N)c1
• InChI: InChI=1S/C29H40N6O2S/c1-22-20-31-21-34(22)16-7-14-33-29(38)35(24-9-3-4-10-24)25-11-12-26(27(19-25)36-2)37-17-6-5-8-23-13-15-32-28(30)18-23/h11-13,15,18-21,24H,3-10,14,16-17H2,1-2H3,(H2,30,32)(H,33,38)
• InChIKey: RORVVWGLVFPVCB-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?

The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (CID 166635250) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.

What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?

The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is COc1cc(N(C(=S)NCCCn2cncc2C)C2CCCC2)ccc1OCCCCc1ccnc(N)c1.

What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?

The InChIKey is RORVVWGLVFPVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2S/c1-22-20-31-21-34(22)16-7-14-33-29(38)35(24-9-3-4-10-24)25-11-12-26(27(19-25)36-2)37-17-6-5-8-23-13-15-32-28(30)18-23/h11-13,15,18-21,24H,3-10,14,16-17H2,1-2H3,(H2,30,32)(H,33,38).

What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea has a molecular weight of 536.75 g/mol, XLogP of 5.29, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclopentyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 166635250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).