1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea

C25H30FN3O3S — CID 167264654

IUPAC1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea
SMILESCC(C1=CCCC=C1F)N(O)C(=O)NC1=CCC(S(=O)Cc2ccc3c(c2)CN(C)C3)C=C1
InChIInChI=1S/C25H30FN3O3S/c1-17(23-5-3-4-6-24(23)26)29(31)25(30)27-21-9-11-22(12-10-21)33(32)16-18-7-8-19-14-28(2)15-20(19)13-18/h5-11,13,17,22,31H,3-4,12,14-16H2,1-2H3,(H,27,30)
InChIKeyZGSAQFBZQRPRDL-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.46
Rot. Bonds6

About 1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea

1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea (PubChem CID 167264654) has the molecular formula C25H30FN3O3S and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea.

Molecular Properties

Compound Name1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea
PubChem CID167264654
Molecular FormulaC25H30FN3O3S
Molecular Weight471.60 g/mol
Exact Mass471.20
IUPAC Name1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea
SMILESCC(C1=CCCC=C1F)N(O)C(=O)NC1=CCC(S(=O)Cc2ccc3c(c2)CN(C)C3)C=C1
InChIInChI=1S/C25H30FN3O3S/c1-17(23-5-3-4-6-24(23)26)29(31)25(30)27-21-9-11-22(12-10-21)33(32)16-18-7-8-19-14-28(2)15-20(19)13-18/h5-11,13,17,22,31H,3-4,12,14-16H2,1-2H3,(H,27,30)
InChIKeyZGSAQFBZQRPRDL-UHFFFAOYSA-N
XLogP4.46
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea
CID 167263686
1-[2-cyclopropyl-4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-2,4-dien-1-yl]-3-(1-phenylethyl)urea
CID 167263711
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea
CID 167264616
N-[1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide
CID 72008302
(1R,2R,3S)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide
CID 96327464
(1S,2S,3S)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide
CID 99846532
(1S,2R,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide
CID 129432192
(1S,2S,3R)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2,3-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide
CID 129432193

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea?
The IUPAC name of 1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea (CID 167264654) is 1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea.
What is the SMILES notation for 1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea?
The canonical SMILES for 1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea is CC(C1=CCCC=C1F)N(O)C(=O)NC1=CCC(S(=O)Cc2ccc3c(c2)CN(C)C3)C=C1.
What is the InChIKey of 1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea?
The InChIKey is ZGSAQFBZQRPRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3S/c1-17(23-5-3-4-6-24(23)26)29(31)25(30)27-21-9-11-22(12-10-21)33(32)16-18-7-8-19-14-28(2)15-20(19)13-18/h5-11,13,17,22,31H,3-4,12,14-16H2,1-2H3,(H,27,30).
What are the key properties of 1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea?
1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea has a molecular weight of 471.60 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]-1-hydroxy-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfinyl]cyclohexa-1,5-dien-1-yl]urea is sourced from PubChem (CID 167264654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).