N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide

C21H21N3O3S — CID 661987

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c(C#N)c2c1CCCC2
InChIInChI=1S/C21H21N3O3S/c1-13-15-4-2-3-5-16(15)17(9-22)21(24-13)28-11-20(25)23-10-14-6-7-18-19(8-14)27-12-26-18/h6-8H,2-5,10-12H2,1H3,(H,23,25)
InChIKeyXODUZAZMRIFTJI-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.28
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide (PubChem CID 661987) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
PubChem CID661987
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c(C#N)c2c1CCCC2
InChIInChI=1S/C21H21N3O3S/c1-13-15-4-2-3-5-16(15)17(9-22)21(24-13)28-11-20(25)23-10-14-6-7-18-19(8-14)27-12-26-18/h6-8H,2-5,10-12H2,1H3,(H,23,25)
InChIKeyXODUZAZMRIFTJI-UHFFFAOYSA-N
XLogP3.28
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-cyano-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetamide
CID 23476017
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethyl-5,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 3208163
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 42739340
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 39083209
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide
CID 1435027
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2584653
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 6499511
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18101447
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3968822
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694823

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide (CID 661987) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c(C#N)c2c1CCCC2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
The InChIKey is XODUZAZMRIFTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-15-4-2-3-5-16(15)17(9-22)21(24-13)28-11-20(25)23-10-14-6-7-18-19(8-14)27-12-26-18/h6-8H,2-5,10-12H2,1H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide has a molecular weight of 395.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 661987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).