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

C36H44F2N4O3S — CID 10326923

IUPAC1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C36H44F2N4O3S/c1-4-5-6-7-9-22-42(36(43)39-32-21-16-28(37)25-31(32)38)23-10-8-11-24-46-35-40-33(26-12-17-29(44-2)18-13-26)34(41-35)27-14-19-30(45-3)20-15-27/h12-21,25H,4-11,22-24H2,1-3H3,(H,39,43)(H,40,41)
InChIKeyXNDQNGVOEFHLEW-UHFFFAOYSA-N
MW650.84 g/mol
LogP9.81
Rot. Bonds18

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

1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea (PubChem CID 10326923) has the molecular formula C36H44F2N4O3S and a molecular weight of 650.84 g/mol. Its IUPAC name is 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea.

Molecular Properties

Compound Name1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea
PubChem CID10326923
Molecular FormulaC36H44F2N4O3S
Molecular Weight650.84 g/mol
Exact Mass650.31
IUPAC Name1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C36H44F2N4O3S/c1-4-5-6-7-9-22-42(36(43)39-32-21-16-28(37)25-31(32)38)23-10-8-11-24-46-35-40-33(26-12-17-29(44-2)18-13-26)34(41-35)27-14-19-30(45-3)20-15-27/h12-21,25H,4-11,22-24H2,1-3H3,(H,39,43)(H,40,41)
InChIKeyXNDQNGVOEFHLEW-UHFFFAOYSA-N
XLogP9.81
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.84
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-heptylurea?
The IUPAC name of 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea (CID 10326923) is 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea.
What is the SMILES notation for 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea?
The canonical SMILES for 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea is CCCCCCCN(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-heptylurea?
The InChIKey is XNDQNGVOEFHLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N4O3S/c1-4-5-6-7-9-22-42(36(43)39-32-21-16-28(37)25-31(32)38)23-10-8-11-24-46-35-40-33(26-12-17-29(44-2)18-13-26)34(41-35)27-14-19-30(45-3)20-15-27/h12-21,25H,4-11,22-24H2,1-3H3,(H,39,43)(H,40,41).
What are the key properties of 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea?
1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptylurea has a molecular weight of 650.84 g/mol, XLogP of 9.81, 18 rotatable bonds, 2 hydrogen bond donors, and 5 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-heptylurea is sourced from PubChem (CID 10326923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).