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

C20H19N3O3S — CID 661763

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c(C#N)c2c1CCCC2
InChIInChI=1S/C20H19N3O3S/c1-12-14-4-2-3-5-15(14)16(9-21)20(22-12)27-10-19(24)23-13-6-7-17-18(8-13)26-11-25-17/h6-8H,2-5,10-11H2,1H3,(H,23,24)
InChIKeyOFKWOLSWEOQAED-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.60
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide (PubChem CID 661763) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
PubChem CID661763
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c(C#N)c2c1CCCC2
InChIInChI=1S/C20H19N3O3S/c1-12-14-4-2-3-5-15(14)16(9-21)20(22-12)27-10-19(24)23-13-6-7-17-18(8-13)26-11-25-17/h6-8H,2-5,10-11H2,1H3,(H,23,24)
InChIKeyOFKWOLSWEOQAED-UHFFFAOYSA-N
XLogP3.60
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide (CID 661763) is N-(1,3-benzodioxol-5-yl)-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-yl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c(C#N)c2c1CCCC2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
The InChIKey is OFKWOLSWEOQAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12-14-4-2-3-5-15(14)16(9-21)20(22-12)27-10-19(24)23-13-6-7-17-18(8-13)26-11-25-17/h6-8H,2-5,10-11H2,1H3,(H,23,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide has a molecular weight of 381.46 g/mol, XLogP of 3.60, 4 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-yl)-2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 661763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).