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

C36H44F2N4O3S — CID 70369966

IUPAC3-[5-[[4,5-bis(2-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(2,4-difluorophenyl)-1-heptylurea
SMILESCCCCCCCN(C(=O)NCCCCCSc1nc(-c2ccccc2OC)c(-c2ccccc2OC)[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C36H44F2N4O3S/c1-4-5-6-7-14-23-42(30-21-20-26(37)25-29(30)38)36(43)39-22-13-8-15-24-46-35-40-33(27-16-9-11-18-31(27)44-2)34(41-35)28-17-10-12-19-32(28)45-3/h9-12,16-21,25H,4-8,13-15,22-24H2,1-3H3,(H,39,43)(H,40,41)
InChIKeyXRJIZAVCKYSDKF-UHFFFAOYSA-N
MW650.84 g/mol
LogP9.49
Rot. Bonds18

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

3-[5-[[4,5-bis(2-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(2,4-difluorophenyl)-1-heptylurea (PubChem CID 70369966) has the molecular formula C36H44F2N4O3S and a molecular weight of 650.84 g/mol. Its IUPAC name is 3-[5-[[4,5-bis(2-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(2,4-difluorophenyl)-1-heptylurea.

Molecular Properties

Compound Name3-[5-[[4,5-bis(2-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(2,4-difluorophenyl)-1-heptylurea
PubChem CID70369966
Molecular FormulaC36H44F2N4O3S
Molecular Weight650.84 g/mol
Exact Mass650.31
IUPAC Name3-[5-[[4,5-bis(2-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(2,4-difluorophenyl)-1-heptylurea
SMILESCCCCCCCN(C(=O)NCCCCCSc1nc(-c2ccccc2OC)c(-c2ccccc2OC)[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C36H44F2N4O3S/c1-4-5-6-7-14-23-42(30-21-20-26(37)25-29(30)38)36(43)39-22-13-8-15-24-46-35-40-33(27-16-9-11-18-31(27)44-2)34(41-35)28-17-10-12-19-32(28)45-3/h9-12,16-21,25H,4-8,13-15,22-24H2,1-3H3,(H,39,43)(H,40,41)
InChIKeyXRJIZAVCKYSDKF-UHFFFAOYSA-N
XLogP9.49
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 ≤ 59.49
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 3-[5-[[4,5-bis(2-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(2,4-difluorophenyl)-1-heptylurea?
The IUPAC name of 3-[5-[[4,5-bis(2-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(2,4-difluorophenyl)-1-heptylurea (CID 70369966) is 3-[5-[[4,5-bis(2-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(2,4-difluorophenyl)-1-heptylurea.
What is the SMILES notation for 3-[5-[[4,5-bis(2-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(2,4-difluorophenyl)-1-heptylurea?
The canonical SMILES for 3-[5-[[4,5-bis(2-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(2,4-difluorophenyl)-1-heptylurea is CCCCCCCN(C(=O)NCCCCCSc1nc(-c2ccccc2OC)c(-c2ccccc2OC)[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 3-[5-[[4,5-bis(2-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(2,4-difluorophenyl)-1-heptylurea?
The InChIKey is XRJIZAVCKYSDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N4O3S/c1-4-5-6-7-14-23-42(30-21-20-26(37)25-29(30)38)36(43)39-22-13-8-15-24-46-35-40-33(27-16-9-11-18-31(27)44-2)34(41-35)28-17-10-12-19-32(28)45-3/h9-12,16-21,25H,4-8,13-15,22-24H2,1-3H3,(H,39,43)(H,40,41).
What are the key properties of 3-[5-[[4,5-bis(2-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(2,4-difluorophenyl)-1-heptylurea?
3-[5-[[4,5-bis(2-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(2,4-difluorophenyl)-1-heptylurea has a molecular weight of 650.84 g/mol, XLogP of 9.49, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4,5-bis(2-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(2,4-difluorophenyl)-1-heptylurea is sourced from PubChem (CID 70369966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).