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

C18H26N6O3S — CID 42930934

IUPAC2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Sc1nnc(N2CCCC(C)C2)n1Cc1ccco1
InChIInChI=1S/C18H26N6O3S/c1-12-6-4-8-23(10-12)17-21-22-18(24(17)11-14-7-5-9-27-14)28-13(2)15(25)20-16(26)19-3/h5,7,9,12-13H,4,6,8,10-11H2,1-3H3,(H2,19,20,25,26)
InChIKeyDRDXPGXYIPXWQY-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.09
Rot. Bonds6

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

2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 42930934) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID42930934
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Sc1nnc(N2CCCC(C)C2)n1Cc1ccco1
InChIInChI=1S/C18H26N6O3S/c1-12-6-4-8-23(10-12)17-21-22-18(24(17)11-14-7-5-9-27-14)28-13(2)15(25)20-16(26)19-3/h5,7,9,12-13H,4,6,8,10-11H2,1-3H3,(H2,19,20,25,26)
InChIKeyDRDXPGXYIPXWQY-UHFFFAOYSA-N
XLogP2.09
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42930935
N-(ethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42930906
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
N-(1-benzylpyrrolidin-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55540338
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
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-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46688801
N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55495810
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
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4818164

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (CID 42930934) is 2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)C(C)Sc1nnc(N2CCCC(C)C2)n1Cc1ccco1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is DRDXPGXYIPXWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-12-6-4-8-23(10-12)17-21-22-18(24(17)11-14-7-5-9-27-14)28-13(2)15(25)20-16(26)19-3/h5,7,9,12-13H,4,6,8,10-11H2,1-3H3,(H2,19,20,25,26).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 406.51 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 42930934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).