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

C22H26ClN5O2S — CID 42930935

IUPACN-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC1CCCN(c2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3)n2Cc2ccco2)C1
InChIInChI=1S/C22H26ClN5O2S/c1-15-5-3-11-27(13-15)21-25-26-22(28(21)14-19-6-4-12-30-19)31-16(2)20(29)24-18-9-7-17(23)8-10-18/h4,6-10,12,15-16H,3,5,11,13-14H2,1-2H3,(H,24,29)
InChIKeyCMXNMOASRYFLIY-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.93
Rot. Bonds7

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

N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 42930935) has the molecular formula C22H26ClN5O2S and a molecular weight of 460.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID42930935
Molecular FormulaC22H26ClN5O2S
Molecular Weight460.00 g/mol
Exact Mass459.15
IUPAC NameN-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC1CCCN(c2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3)n2Cc2ccco2)C1
InChIInChI=1S/C22H26ClN5O2S/c1-15-5-3-11-27(13-15)21-25-26-22(28(21)14-19-6-4-12-30-19)31-16(2)20(29)24-18-9-7-17(23)8-10-18/h4,6-10,12,15-16H,3,5,11,13-14H2,1-2H3,(H,24,29)
InChIKeyCMXNMOASRYFLIY-UHFFFAOYSA-N
XLogP4.93
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 42930934
N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55495810
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 16586930
4-[2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 55495521
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-(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-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42932823
N-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55495522
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-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 75866296

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 42930935) is N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC1CCCN(c2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3)n2Cc2ccco2)C1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is CMXNMOASRYFLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2S/c1-15-5-3-11-27(13-15)21-25-26-22(28(21)14-19-6-4-12-30-19)31-16(2)20(29)24-18-9-7-17(23)8-10-18/h4,6-10,12,15-16H,3,5,11,13-14H2,1-2H3,(H,24,29).
What are the key properties of N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 460.00 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42930935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).