N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H21N5O3S — CID 1254262

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C22H21N5O3S/c1-2-27-21(16-11-23-17-6-4-3-5-15(16)17)25-26-22(27)31-12-20(28)24-10-14-7-8-18-19(9-14)30-13-29-18/h3-9,11,23H,2,10,12-13H2,1H3,(H,24,28)
InChIKeyODNVKKNDZNWOSO-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.58
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1254262) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1254262
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C22H21N5O3S/c1-2-27-21(16-11-23-17-6-4-3-5-15(16)17)25-26-22(27)31-12-20(28)24-10-14-7-8-18-19(9-14)30-13-29-18/h3-9,11,23H,2,10,12-13H2,1H3,(H,24,28)
InChIKeyODNVKKNDZNWOSO-UHFFFAOYSA-N
XLogP3.58
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1254262) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ODNVKKNDZNWOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-2-27-21(16-11-23-17-6-4-3-5-15(16)17)25-26-22(27)31-12-20(28)24-10-14-7-8-18-19(9-14)30-13-29-18/h3-9,11,23H,2,10,12-13H2,1H3,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1254262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).