N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H27F2N5O2S — CID 75657955

IUPACN-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC1CC(C)CN(c2nnc(SC(C)C(=O)Nc3cc(F)ccc3F)n2Cc2ccco2)C1
InChIInChI=1S/C23H27F2N5O2S/c1-14-9-15(2)12-29(11-14)22-27-28-23(30(22)13-18-5-4-8-32-18)33-16(3)21(31)26-20-10-17(24)6-7-19(20)25/h4-8,10,14-16H,9,11-13H2,1-3H3,(H,26,31)
InChIKeyAWDJYTVLXQSUPJ-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.80
Rot. Bonds7

About N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 75657955) has the molecular formula C23H27F2N5O2S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID75657955
Molecular FormulaC23H27F2N5O2S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC NameN-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC1CC(C)CN(c2nnc(SC(C)C(=O)Nc3cc(F)ccc3F)n2Cc2ccco2)C1
InChIInChI=1S/C23H27F2N5O2S/c1-14-9-15(2)12-29(11-14)22-27-28-23(30(22)13-18-5-4-8-32-18)33-16(3)21(31)26-20-10-17(24)6-7-19(20)25/h4-8,10,14-16H,9,11-13H2,1-3H3,(H,26,31)
InChIKeyAWDJYTVLXQSUPJ-UHFFFAOYSA-N
XLogP4.80
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55496790
N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42930935
(2R)-2-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 98671369
(3S,5R)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
CID 52562857
(3S,5S)-1-[5-ethylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3,5-dimethylpiperidine
CID 52562858
N-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46694104
2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 42930934
(2R)-2-[[4-(furan-2-ylmethyl)-5-[(3R)-3-methylpiperidin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 98484953
(2S)-2-[[4-(furan-2-ylmethyl)-5-[(3S)-3-methylpiperidin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42436460
N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55495810
(2R)-1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 51929619
N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55548248

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 75657955) is N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC1CC(C)CN(c2nnc(SC(C)C(=O)Nc3cc(F)ccc3F)n2Cc2ccco2)C1.
What is the InChIKey of N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is AWDJYTVLXQSUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O2S/c1-14-9-15(2)12-29(11-14)22-27-28-23(30(22)13-18-5-4-8-32-18)33-16(3)21(31)26-20-10-17(24)6-7-19(20)25/h4-8,10,14-16H,9,11-13H2,1-3H3,(H,26,31).
What are the key properties of N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 475.57 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 75657955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).