N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide

C22H25FN4O4S — CID 45188768

IUPACN-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide
SMILESCOCc1ccc(C(=O)NCCc2nnc(SCC3CCCO3)n2-c2ccccc2F)o1
InChIInChI=1S/C22H25FN4O4S/c1-29-13-15-8-9-19(31-15)21(28)24-11-10-20-25-26-22(32-14-16-5-4-12-30-16)27(20)18-7-3-2-6-17(18)23/h2-3,6-9,16H,4-5,10-14H2,1H3,(H,24,28)
InChIKeyBXHBPXOZPLPVGD-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.39
Rot. Bonds10

About N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide

N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide (PubChem CID 45188768) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide
PubChem CID45188768
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC NameN-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide
SMILESCOCc1ccc(C(=O)NCCc2nnc(SCC3CCCO3)n2-c2ccccc2F)o1
InChIInChI=1S/C22H25FN4O4S/c1-29-13-15-8-9-19(31-15)21(28)24-11-10-20-25-26-22(32-14-16-5-4-12-30-16)27(20)18-7-3-2-6-17(18)23/h2-3,6-9,16H,4-5,10-14H2,1H3,(H,24,28)
InChIKeyBXHBPXOZPLPVGD-UHFFFAOYSA-N
XLogP3.39
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
CID 42481558
N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide
CID 26397062
N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 45207271
5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 42437010
5-(methoxymethyl)-N-[2-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
CID 42434980
4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003
5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 45217369
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42425531
4-[[4-(2-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 91634331
4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46146079
1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 45241142
N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 26346800

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide (CID 45188768) is N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide is COCc1ccc(C(=O)NCCc2nnc(SCC3CCCO3)n2-c2ccccc2F)o1.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide?
The InChIKey is BXHBPXOZPLPVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-29-13-15-8-9-19(31-15)21(28)24-11-10-20-25-26-22(32-14-16-5-4-12-30-16)27(20)18-7-3-2-6-17(18)23/h2-3,6-9,16H,4-5,10-14H2,1H3,(H,24,28).
What are the key properties of N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide?
N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide is sourced from PubChem (CID 45188768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).