1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea

C33H38F2N4O5S — CID 10461800

IUPAC1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea
SMILESCOc1ccc(-c2nc(SCCCCCN(CCOCCO)C(=O)Nc3ccc(F)cc3F)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H38F2N4O5S/c1-42-26-11-6-23(7-12-26)30-31(24-8-13-27(43-2)14-9-24)38-32(37-30)45-21-5-3-4-16-39(17-19-44-20-18-40)33(41)36-29-15-10-25(34)22-28(29)35/h6-15,22,40H,3-5,16-21H2,1-2H3,(H,36,41)(H,37,38)
InChIKeyQVDOTLOSMDCAJD-UHFFFAOYSA-N
MW640.75 g/mol
LogP6.84
Rot. Bonds17

About 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea

1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea (PubChem CID 10461800) has the molecular formula C33H38F2N4O5S and a molecular weight of 640.75 g/mol. Its IUPAC name is 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea.

Molecular Properties

Compound Name1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea
PubChem CID10461800
Molecular FormulaC33H38F2N4O5S
Molecular Weight640.75 g/mol
Exact Mass640.25
IUPAC Name1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea
SMILESCOc1ccc(-c2nc(SCCCCCN(CCOCCO)C(=O)Nc3ccc(F)cc3F)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H38F2N4O5S/c1-42-26-11-6-23(7-12-26)30-31(24-8-13-27(43-2)14-9-24)38-32(37-30)45-21-5-3-4-16-39(17-19-44-20-18-40)33(41)36-29-15-10-25(34)22-28(29)35/h6-15,22,40H,3-5,16-21H2,1-2H3,(H,36,41)(H,37,38)
InChIKeyQVDOTLOSMDCAJD-UHFFFAOYSA-N
XLogP6.84
TPSA108.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea 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-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea?
The IUPAC name of 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea (CID 10461800) is 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea.
What is the SMILES notation for 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea?
The canonical SMILES for 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea is COc1ccc(-c2nc(SCCCCCN(CCOCCO)C(=O)Nc3ccc(F)cc3F)[nH]c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea?
The InChIKey is QVDOTLOSMDCAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O5S/c1-42-26-11-6-23(7-12-26)30-31(24-8-13-27(43-2)14-9-24)38-32(37-30)45-21-5-3-4-16-39(17-19-44-20-18-40)33(41)36-29-15-10-25(34)22-28(29)35/h6-15,22,40H,3-5,16-21H2,1-2H3,(H,36,41)(H,37,38).
What are the key properties of 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea?
1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea has a molecular weight of 640.75 g/mol, XLogP of 6.84, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]urea is sourced from PubChem (CID 10461800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).