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

C35H41F2N5O4S — CID 10462060

IUPAC1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccc(-c2nc(SCCCCCN(CCN3CCOCC3)C(=O)Nc3ccc(F)cc3F)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H41F2N5O4S/c1-44-28-11-6-25(7-12-28)32-33(26-8-13-29(45-2)14-9-26)40-34(39-32)47-23-5-3-4-16-42(18-17-41-19-21-46-22-20-41)35(43)38-31-15-10-27(36)24-30(31)37/h6-15,24H,3-5,16-23H2,1-2H3,(H,38,43)(H,39,40)
InChIKeyLPADDMYZAKVZBR-UHFFFAOYSA-N
MW665.81 g/mol
LogP7.17
Rot. Bonds15

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

1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 10462060) has the molecular formula C35H41F2N5O4S and a molecular weight of 665.81 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-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID10462060
Molecular FormulaC35H41F2N5O4S
Molecular Weight665.81 g/mol
Exact Mass665.28
IUPAC Name1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccc(-c2nc(SCCCCCN(CCN3CCOCC3)C(=O)Nc3ccc(F)cc3F)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H41F2N5O4S/c1-44-28-11-6-25(7-12-28)32-33(26-8-13-29(45-2)14-9-26)40-34(39-32)47-23-5-3-4-16-42(18-17-41-19-21-46-22-20-41)35(43)38-31-15-10-27(36)24-30(31)37/h6-15,24H,3-5,16-23H2,1-2H3,(H,38,43)(H,39,40)
InChIKeyLPADDMYZAKVZBR-UHFFFAOYSA-N
XLogP7.17
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.81
LogP ≤ 57.17
H-Bond Donors ≤ 52
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-morpholin-4-ylethyl)urea with MolForge

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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-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-(2-morpholin-4-ylethyl)urea (CID 10462060) is 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-(2-morpholin-4-ylethyl)urea is COc1ccc(-c2nc(SCCCCCN(CCN3CCOCC3)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-morpholin-4-ylethyl)urea?
The InChIKey is LPADDMYZAKVZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N5O4S/c1-44-28-11-6-25(7-12-28)32-33(26-8-13-29(45-2)14-9-26)40-34(39-32)47-23-5-3-4-16-42(18-17-41-19-21-46-22-20-41)35(43)38-31-15-10-27(36)24-30(31)37/h6-15,24H,3-5,16-23H2,1-2H3,(H,38,43)(H,39,40).
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-morpholin-4-ylethyl)urea?
1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 665.81 g/mol, XLogP of 7.17, 15 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-morpholin-4-ylethyl)urea is sourced from PubChem (CID 10462060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).