1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea

C38H38FN5O5S — CID 10168940

IUPAC1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea
SMILESCCCCCCN(C(=O)Nc1ccc(F)cc1)c1ccc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc1
InChIInChI=1S/C38H38FN5O5S/c1-3-4-5-6-21-44(37(46)40-27-11-9-26(39)10-12-27)28-13-17-30(18-14-28)49-31-19-20-32-33(23-31)43(2)35(41-32)24-48-29-15-7-25(8-16-29)22-34-36(45)42-38(47)50-34/h7-20,23,34H,3-6,21-22,24H2,1-2H3,(H,40,46)(H,42,45,47)
InChIKeyBWFXDAYCCLAJPR-UHFFFAOYSA-N
MW695.82 g/mol
LogP8.60
Rot. Bonds14

About 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea

1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea (PubChem CID 10168940) has the molecular formula C38H38FN5O5S and a molecular weight of 695.82 g/mol. Its IUPAC name is 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea.

Molecular Properties

Compound Name1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea
PubChem CID10168940
Molecular FormulaC38H38FN5O5S
Molecular Weight695.82 g/mol
Exact Mass695.26
IUPAC Name1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea
SMILESCCCCCCN(C(=O)Nc1ccc(F)cc1)c1ccc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc1
InChIInChI=1S/C38H38FN5O5S/c1-3-4-5-6-21-44(37(46)40-27-11-9-26(39)10-12-27)28-13-17-30(18-14-28)49-31-19-20-32-33(23-31)43(2)35(41-32)24-48-29-15-7-25(8-16-29)22-34-36(45)42-38(47)50-34/h7-20,23,34H,3-6,21-22,24H2,1-2H3,(H,40,46)(H,42,45,47)
InChIKeyBWFXDAYCCLAJPR-UHFFFAOYSA-N
XLogP8.60
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.82
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea 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-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea?
The IUPAC name of 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea (CID 10168940) is 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea.
What is the SMILES notation for 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea?
The canonical SMILES for 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea is CCCCCCN(C(=O)Nc1ccc(F)cc1)c1ccc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc1.
What is the InChIKey of 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea?
The InChIKey is BWFXDAYCCLAJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN5O5S/c1-3-4-5-6-21-44(37(46)40-27-11-9-26(39)10-12-27)28-13-17-30(18-14-28)49-31-19-20-32-33(23-31)43(2)35(41-32)24-48-29-15-7-25(8-16-29)22-34-36(45)42-38(47)50-34/h7-20,23,34H,3-6,21-22,24H2,1-2H3,(H,40,46)(H,42,45,47).
What are the key properties of 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea?
1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea has a molecular weight of 695.82 g/mol, XLogP of 8.60, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)-1-hexylurea is sourced from PubChem (CID 10168940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).