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

C20H21N5O3S — CID 4098166

IUPACN-(furan-2-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)NCc2ccco2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C20H21N5O3S/c1-27-10-8-25-19(16-12-21-17-7-3-2-6-15(16)17)23-24-20(25)29-13-18(26)22-11-14-5-4-9-28-14/h2-7,9,12,21H,8,10-11,13H2,1H3,(H,22,26)
InChIKeyIFUOQVSQULSISW-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.07
Rot. Bonds9

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

N-(furan-2-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4098166) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4098166
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-(furan-2-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)NCc2ccco2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C20H21N5O3S/c1-27-10-8-25-19(16-12-21-17-7-3-2-6-15(16)17)23-24-20(25)29-13-18(26)22-11-14-5-4-9-28-14/h2-7,9,12,21H,8,10-11,13H2,1H3,(H,22,26)
InChIKeyIFUOQVSQULSISW-UHFFFAOYSA-N
XLogP3.07
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4098166) is N-(furan-2-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)NCc2ccco2)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IFUOQVSQULSISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-27-10-8-25-19(16-12-21-17-7-3-2-6-15(16)17)23-24-20(25)29-13-18(26)22-11-14-5-4-9-28-14/h2-7,9,12,21H,8,10-11,13H2,1H3,(H,22,26).
What are the key properties of N-(furan-2-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 411.49 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4098166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).