N-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H19N5O2S — CID 1094854

IUPACN-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc2ccccc2n1
InChIInChI=1S/C21H19N5O2S/c1-2-11-26-20(18-10-9-15-6-3-4-8-17(15)23-18)24-25-21(26)29-14-19(27)22-13-16-7-5-12-28-16/h2-10,12H,1,11,13-14H2,(H,22,27)
InChIKeyPNNPDXTXHQHWMF-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.68
Rot. Bonds8

About N-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1094854) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1094854
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc2ccccc2n1
InChIInChI=1S/C21H19N5O2S/c1-2-11-26-20(18-10-9-15-6-3-4-8-17(15)23-18)24-25-21(26)29-14-19(27)22-13-16-7-5-12-28-16/h2-10,12H,1,11,13-14H2,(H,22,27)
InChIKeyPNNPDXTXHQHWMF-UHFFFAOYSA-N
XLogP3.68
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1094854) is N-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc2ccccc2n1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PNNPDXTXHQHWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-2-11-26-20(18-10-9-15-6-3-4-8-17(15)23-18)24-25-21(26)29-14-19(27)22-13-16-7-5-12-28-16/h2-10,12H,1,11,13-14H2,(H,22,27).
What are the key properties of N-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 405.48 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(4-prop-2-enyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1094854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).