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

C22H25N5O4S — CID 42932823

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N5O4S/c1-15(20(28)23-16-7-8-18-19(12-16)31-14-30-18)32-22-25-24-21(26-9-3-2-4-10-26)27(22)13-17-6-5-11-29-17/h5-8,11-12,15H,2-4,9-10,13-14H2,1H3,(H,23,28)
InChIKeyASTQNJJKFBDKAT-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.76
Rot. Bonds7

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

N-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 42932823) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID42932823
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N5O4S/c1-15(20(28)23-16-7-8-18-19(12-16)31-14-30-18)32-22-25-24-21(26-9-3-2-4-10-26)27(22)13-17-6-5-11-29-17/h5-8,11-12,15H,2-4,9-10,13-14H2,1H3,(H,23,28)
InChIKeyASTQNJJKFBDKAT-UHFFFAOYSA-N
XLogP3.76
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55495810
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-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 16586930
N-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55495522
N,N-diethyl-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 134038593
N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43051220
N-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42930935
N-(2-butan-2-ylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55548248
N-(1,3-benzothiazol-2-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55727680
N-(2-chloro-5-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16961479
(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-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16586931

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of 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) is N-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ASTQNJJKFBDKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-15(20(28)23-16-7-8-18-19(12-16)31-14-30-18)32-22-25-24-21(26-9-3-2-4-10-26)27(22)13-17-6-5-11-29-17/h5-8,11-12,15H,2-4,9-10,13-14H2,1H3,(H,23,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 455.54 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42932823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).