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

C23H29N5O4S — CID 16586882

IUPACN-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(N3CCCC3)n2Cc2ccco2)cc1OCC
InChIInChI=1S/C23H29N5O4S/c1-3-30-19-10-9-17(14-20(19)31-4-2)24-21(29)16-33-23-26-25-22(27-11-5-6-12-27)28(23)15-18-8-7-13-32-18/h7-10,13-14H,3-6,11-12,15-16H2,1-2H3,(H,24,29)
InChIKeyADULNSPPZORNEN-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.05
Rot. Bonds11

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

N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16586882) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16586882
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC NameN-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(N3CCCC3)n2Cc2ccco2)cc1OCC
InChIInChI=1S/C23H29N5O4S/c1-3-30-19-10-9-17(14-20(19)31-4-2)24-21(29)16-33-23-26-25-22(27-11-5-6-12-27)28(23)15-18-8-7-13-32-18/h7-10,13-14H,3-6,11-12,15-16H2,1-2H3,(H,24,29)
InChIKeyADULNSPPZORNEN-UHFFFAOYSA-N
XLogP4.05
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 16961469
N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586716
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16586680
N-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42469345
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-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-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 56519985
N-(4-chloro-3-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43038402
N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 134026162
N-cyclopentyl-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46688562

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16586882) is N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nnc(N3CCCC3)n2Cc2ccco2)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ADULNSPPZORNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-3-30-19-10-9-17(14-20(19)31-4-2)24-21(29)16-33-23-26-25-22(27-11-5-6-12-27)28(23)15-18-8-7-13-32-18/h7-10,13-14H,3-6,11-12,15-16H2,1-2H3,(H,24,29).
What are the key properties of N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 471.58 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16586882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).