N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H25ClFN5O2S — CID 55496790

IUPACN-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC1CCN(c2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3F)n2Cc2ccco2)CC1
InChIInChI=1S/C22H25ClFN5O2S/c1-14-7-9-28(10-8-14)21-26-27-22(29(21)13-17-4-3-11-31-17)32-15(2)20(30)25-19-6-5-16(23)12-18(19)24/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H,25,30)
InChIKeyNYFDSXNDISUAKG-UHFFFAOYSA-N
MW477.99 g/mol
LogP5.07
Rot. Bonds7

About N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55496790) has the molecular formula C22H25ClFN5O2S and a molecular weight of 477.99 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID55496790
Molecular FormulaC22H25ClFN5O2S
Molecular Weight477.99 g/mol
Exact Mass477.14
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC1CCN(c2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3F)n2Cc2ccco2)CC1
InChIInChI=1S/C22H25ClFN5O2S/c1-14-7-9-28(10-8-14)21-26-27-22(29(21)13-17-4-3-11-31-17)32-15(2)20(30)25-19-6-5-16(23)12-18(19)24/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H,25,30)
InChIKeyNYFDSXNDISUAKG-UHFFFAOYSA-N
XLogP5.07
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46694104
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
N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55496364
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43046854
2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46688801
N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42930906
N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42930935
(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8992292
N-(4-chloro-2-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55486059
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 42974272
N-(2-chloro-5-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16961479
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-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of 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) is N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC1CCN(c2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3F)n2Cc2ccco2)CC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is NYFDSXNDISUAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2S/c1-14-7-9-28(10-8-14)21-26-27-22(29(21)13-17-4-3-11-31-17)32-15(2)20(30)25-19-6-5-16(23)12-18(19)24/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H,25,30).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 477.99 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55496790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).