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

C22H27N5O4S — CID 42469345

IUPACN-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)c1
InChIInChI=1S/C22H27N5O4S/c1-29-16-8-9-19(30-2)18(13-16)23-20(28)15-32-22-25-24-21(26-10-4-3-5-11-26)27(22)14-17-7-6-12-31-17/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H,23,28)
InChIKeyKCNFXKDAXXADDD-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.66
Rot. Bonds9

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

N-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42469345) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID42469345
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)c1
InChIInChI=1S/C22H27N5O4S/c1-29-16-8-9-19(30-2)18(13-16)23-20(28)15-32-22-25-24-21(26-10-4-3-5-11-26)27(22)14-17-7-6-12-31-17/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H,23,28)
InChIKeyKCNFXKDAXXADDD-UHFFFAOYSA-N
XLogP3.66
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586882
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 16586726
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 16586706
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24601420
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55847040
2-[5-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 16586875
2-[[4-(furan-2-ylmethyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 42930932
N-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072545
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 16586930
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 55506453
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42470278
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16586680

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42469345) is N-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(OC)c(NC(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KCNFXKDAXXADDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-29-16-8-9-19(30-2)18(13-16)23-20(28)15-32-22-25-24-21(26-10-4-3-5-11-26)27(22)14-17-7-6-12-31-17/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H,23,28).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 457.56 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42469345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).