N-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C24H31N5O2S — CID 46694104

IUPACN-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cccc(C)c1NC(=O)C(C)Sc1nnc(N2CCC(C)CC2)n1Cc1ccco1
InChIInChI=1S/C24H31N5O2S/c1-16-10-12-28(13-11-16)23-26-27-24(29(23)15-20-9-6-14-31-20)32-19(4)22(30)25-21-17(2)7-5-8-18(21)3/h5-9,14,16,19H,10-13,15H2,1-4H3,(H,25,30)
InChIKeyCCSXPIAKVDVKEV-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.89
Rot. Bonds7

About N-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46694104) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46694104
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC NameN-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cccc(C)c1NC(=O)C(C)Sc1nnc(N2CCC(C)CC2)n1Cc1ccco1
InChIInChI=1S/C24H31N5O2S/c1-16-10-12-28(13-11-16)23-26-27-24(29(23)15-20-9-6-14-31-20)32-19(4)22(30)25-21-17(2)7-5-8-18(21)3/h5-9,14,16,19H,10-13,15H2,1-4H3,(H,25,30)
InChIKeyCCSXPIAKVDVKEV-UHFFFAOYSA-N
XLogP4.89
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55496790
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 46694059
N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42930935
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
2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 42930934
(2S)-2-[[4-(furan-2-ylmethyl)-5-[(3S)-3-methylpiperidin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42436460
(2R)-2-[[4-(furan-2-ylmethyl)-5-[(3R)-3-methylpiperidin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 98484953

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46694104) is N-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1cccc(C)c1NC(=O)C(C)Sc1nnc(N2CCC(C)CC2)n1Cc1ccco1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is CCSXPIAKVDVKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-16-10-12-28(13-11-16)23-26-27-24(29(23)15-20-9-6-14-31-20)32-19(4)22(30)25-21-17(2)7-5-8-18(21)3/h5-9,14,16,19H,10-13,15H2,1-4H3,(H,25,30).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 453.61 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46694104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).