N-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C20H21N5O3S — CID 26864415

IUPACN-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H21N5O3S/c1-24-17(11-21-19(27)16-7-4-10-28-16)22-23-20(24)29-13-18(26)25-9-8-14-5-2-3-6-15(14)12-25/h2-7,10H,8-9,11-13H2,1H3,(H,21,27)
InChIKeyUPQZIPSGMVHVIP-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.02
Rot. Bonds6

About N-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 26864415) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID26864415
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H21N5O3S/c1-24-17(11-21-19(27)16-7-4-10-28-16)22-23-20(24)29-13-18(26)25-9-8-14-5-2-3-6-15(14)12-25/h2-7,10H,8-9,11-13H2,1H3,(H,21,27)
InChIKeyUPQZIPSGMVHVIP-UHFFFAOYSA-N
XLogP2.02
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 26864415) is N-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is UPQZIPSGMVHVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-24-17(11-21-19(27)16-7-4-10-28-16)22-23-20(24)29-13-18(26)25-9-8-14-5-2-3-6-15(14)12-25/h2-7,10H,8-9,11-13H2,1H3,(H,21,27).
What are the key properties of N-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 411.49 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 26864415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).