1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea

C22H22F2N6O2S — CID 91032710

IUPAC1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea
SMILESO=C(N=C1CN(c2nc3ccc(CN4CCOCC4)cc3[nH]2)CS1)Nc1c(F)cccc1F
InChIInChI=1S/C22H22F2N6O2S/c23-15-2-1-3-16(24)20(15)28-22(31)27-19-12-30(13-33-19)21-25-17-5-4-14(10-18(17)26-21)11-29-6-8-32-9-7-29/h1-5,10H,6-9,11-13H2,(H,25,26)(H,28,31)
InChIKeyNAMWBJYRNVNMKF-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.81
Rot. Bonds4

About 1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea

1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea (PubChem CID 91032710) has the molecular formula C22H22F2N6O2S and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea
PubChem CID91032710
Molecular FormulaC22H22F2N6O2S
Molecular Weight472.52 g/mol
Exact Mass472.15
IUPAC Name1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea
SMILESO=C(N=C1CN(c2nc3ccc(CN4CCOCC4)cc3[nH]2)CS1)Nc1c(F)cccc1F
InChIInChI=1S/C22H22F2N6O2S/c23-15-2-1-3-16(24)20(15)28-22(31)27-19-12-30(13-33-19)21-25-17-5-4-14(10-18(17)26-21)11-29-6-8-32-9-7-29/h1-5,10H,6-9,11-13H2,(H,25,26)(H,28,31)
InChIKeyNAMWBJYRNVNMKF-UHFFFAOYSA-N
XLogP3.81
TPSA85.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea (CID 91032710) is 1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea is O=C(N=C1CN(c2nc3ccc(CN4CCOCC4)cc3[nH]2)CS1)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea?
The InChIKey is NAMWBJYRNVNMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2S/c23-15-2-1-3-16(24)20(15)28-22(31)27-19-12-30(13-33-19)21-25-17-5-4-14(10-18(17)26-21)11-29-6-8-32-9-7-29/h1-5,10H,6-9,11-13H2,(H,25,26)(H,28,31).
What are the key properties of 1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea?
1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea has a molecular weight of 472.52 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1,3-thiazolidin-5-ylidene]urea is sourced from PubChem (CID 91032710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).