N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide

C21H21N3O3S — CID 664621

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)NCc1ccc3c(c1)OCO3)CCCCC2
InChIInChI=1S/C21H21N3O3S/c22-10-16-9-15-4-2-1-3-5-17(15)24-21(16)28-12-20(25)23-11-14-6-7-18-19(8-14)27-13-26-18/h6-9H,1-5,11-13H2,(H,23,25)
InChIKeyMNWUNHJPSPMVME-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.36
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide (PubChem CID 664621) 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-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide
PubChem CID664621
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)NCc1ccc3c(c1)OCO3)CCCCC2
InChIInChI=1S/C21H21N3O3S/c22-10-16-9-15-4-2-1-3-5-17(15)24-21(16)28-12-20(25)23-11-14-6-7-18-19(8-14)27-13-26-18/h6-9H,1-5,11-13H2,(H,23,25)
InChIKeyMNWUNHJPSPMVME-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide (CID 664621) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide is N#Cc1cc2c(nc1SCC(=O)NCc1ccc3c(c1)OCO3)CCCCC2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide?
The InChIKey is MNWUNHJPSPMVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c22-10-16-9-15-4-2-1-3-5-17(15)24-21(16)28-12-20(25)23-11-14-6-7-18-19(8-14)27-13-26-18/h6-9H,1-5,11-13H2,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide has a molecular weight of 395.48 g/mol, XLogP of 3.36, 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-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 664621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).