1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea

C28H39N5OS — CID 87812344

IUPAC1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea
SMILESCCCCCN1CCC(c2[nH]nc3ccc(NC(=S)N(OC(C)CC)c4ccccc4)cc23)CC1
InChIInChI=1S/C28H39N5OS/c1-4-6-10-17-32-18-15-22(16-19-32)27-25-20-23(13-14-26(25)30-31-27)29-28(35)33(34-21(3)5-2)24-11-8-7-9-12-24/h7-9,11-14,20-22H,4-6,10,15-19H2,1-3H3,(H,29,35)(H,30,31)
InChIKeyQCGSEDHPIJQXAJ-UHFFFAOYSA-N
MW493.72 g/mol
LogP6.87
Rot. Bonds10

About 1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea

1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea (PubChem CID 87812344) has the molecular formula C28H39N5OS and a molecular weight of 493.72 g/mol. Its IUPAC name is 1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea.

Molecular Properties

Compound Name1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea
PubChem CID87812344
Molecular FormulaC28H39N5OS
Molecular Weight493.72 g/mol
Exact Mass493.29
IUPAC Name1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea
SMILESCCCCCN1CCC(c2[nH]nc3ccc(NC(=S)N(OC(C)CC)c4ccccc4)cc23)CC1
InChIInChI=1S/C28H39N5OS/c1-4-6-10-17-32-18-15-22(16-19-32)27-25-20-23(13-14-26(25)30-31-27)29-28(35)33(34-21(3)5-2)24-11-8-7-9-12-24/h7-9,11-14,20-22H,4-6,10,15-19H2,1-3H3,(H,29,35)(H,30,31)
InChIKeyQCGSEDHPIJQXAJ-UHFFFAOYSA-N
XLogP6.87
TPSA56.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea?
The IUPAC name of 1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea (CID 87812344) is 1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea.
What is the SMILES notation for 1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea?
The canonical SMILES for 1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea is CCCCCN1CCC(c2[nH]nc3ccc(NC(=S)N(OC(C)CC)c4ccccc4)cc23)CC1.
What is the InChIKey of 1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea?
The InChIKey is QCGSEDHPIJQXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5OS/c1-4-6-10-17-32-18-15-22(16-19-32)27-25-20-23(13-14-26(25)30-31-27)29-28(35)33(34-21(3)5-2)24-11-8-7-9-12-24/h7-9,11-14,20-22H,4-6,10,15-19H2,1-3H3,(H,29,35)(H,30,31).
What are the key properties of 1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea?
1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea has a molecular weight of 493.72 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-3-[3-(1-pentylpiperidin-4-yl)-2H-indazol-5-yl]-1-phenylthiourea is sourced from PubChem (CID 87812344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).