N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C25H27FN4O3S — CID 45176196

IUPACN-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1)C1COc2ccccc2O1
InChIInChI=1S/C25H27FN4O3S/c26-18-10-12-19(13-11-18)30-23(28-29-25(30)34-16-17-6-2-1-3-7-17)14-27-24(31)22-15-32-20-8-4-5-9-21(20)33-22/h4-5,8-13,17,22H,1-3,6-7,14-16H2,(H,27,31)
InChIKeyNBYSJBQNMPWCBM-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.53
Rot. Bonds7

About N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 45176196) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID45176196
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC NameN-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1)C1COc2ccccc2O1
InChIInChI=1S/C25H27FN4O3S/c26-18-10-12-19(13-11-18)30-23(28-29-25(30)34-16-17-6-2-1-3-7-17)14-27-24(31)22-15-32-20-8-4-5-9-21(20)33-22/h4-5,8-13,17,22H,1-3,6-7,14-16H2,(H,27,31)
InChIKeyNBYSJBQNMPWCBM-UHFFFAOYSA-N
XLogP4.53
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 42430885
N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 26357403
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 86980925
(2S)-2-cyclopentyl-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 125171519
N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4290536
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
(3S)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94812085
3-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 5181441
N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133161839
(3S)-N-[[1-(4-fluorophenyl)piperidin-4-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94866180

Frequently Asked Questions

What is the IUPAC name of N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 45176196) is N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1)C1COc2ccccc2O1.
What is the InChIKey of N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NBYSJBQNMPWCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c26-18-10-12-19(13-11-18)30-23(28-29-25(30)34-16-17-6-2-1-3-7-17)14-27-24(31)22-15-32-20-8-4-5-9-21(20)33-22/h4-5,8-13,17,22H,1-3,6-7,14-16H2,(H,27,31).
What are the key properties of N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 45176196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).