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

C34H40F2N4O5S — CID 10461965

IUPAC1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-methoxyethoxy)ethyl]urea
SMILESCOCCOCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C34H40F2N4O5S/c1-42-20-21-45-19-18-40(34(41)37-30-16-11-26(35)23-29(30)36)17-5-4-6-22-46-33-38-31(24-7-12-27(43-2)13-8-24)32(39-33)25-9-14-28(44-3)15-10-25/h7-16,23H,4-6,17-22H2,1-3H3,(H,37,41)(H,38,39)
InChIKeyGOWZROXRROWTKA-UHFFFAOYSA-N
MW654.78 g/mol
LogP7.50
Rot. Bonds18

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

1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-methoxyethoxy)ethyl]urea (PubChem CID 10461965) has the molecular formula C34H40F2N4O5S and a molecular weight of 654.78 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-methoxyethoxy)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-methoxyethoxy)ethyl]urea
PubChem CID10461965
Molecular FormulaC34H40F2N4O5S
Molecular Weight654.78 g/mol
Exact Mass654.27
IUPAC Name1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-methoxyethoxy)ethyl]urea
SMILESCOCCOCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C34H40F2N4O5S/c1-42-20-21-45-19-18-40(34(41)37-30-16-11-26(35)23-29(30)36)17-5-4-6-22-46-33-38-31(24-7-12-27(43-2)13-8-24)32(39-33)25-9-14-28(44-3)15-10-25/h7-16,23H,4-6,17-22H2,1-3H3,(H,37,41)(H,38,39)
InChIKeyGOWZROXRROWTKA-UHFFFAOYSA-N
XLogP7.50
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-methoxyethoxy)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-methoxyethoxy)ethyl]urea (CID 10461965) is 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)ethyl]urea is COCCOCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F.
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-methoxyethoxy)ethyl]urea?
The InChIKey is GOWZROXRROWTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N4O5S/c1-42-20-21-45-19-18-40(34(41)37-30-16-11-26(35)23-29(30)36)17-5-4-6-22-46-33-38-31(24-7-12-27(43-2)13-8-24)32(39-33)25-9-14-28(44-3)15-10-25/h7-16,23H,4-6,17-22H2,1-3H3,(H,37,41)(H,38,39).
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-methoxyethoxy)ethyl]urea?
1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-[2-(2-methoxyethoxy)ethyl]urea has a molecular weight of 654.78 g/mol, XLogP of 7.50, 18 rotatable bonds, 2 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-methoxyethoxy)ethyl]urea is sourced from PubChem (CID 10461965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).