N-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide

C11H19N3OS — CID 61419019

IUPACN-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide
SMILESCN(CCC#N)C(=O)CN1CCCSCC1
InChIInChI=1S/C11H19N3OS/c1-13(5-2-4-12)11(15)10-14-6-3-8-16-9-7-14/h2-3,5-10H2,1H3
InChIKeyWPDNFIWKEUVJDB-UHFFFAOYSA-N
MW241.36 g/mol
LogP0.80
Rot. Bonds4

About N-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide

N-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide (PubChem CID 61419019) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide
PubChem CID61419019
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide
SMILESCN(CCC#N)C(=O)CN1CCCSCC1
InChIInChI=1S/C11H19N3OS/c1-13(5-2-4-12)11(15)10-14-6-3-8-16-9-7-14/h2-3,5-10H2,1H3
InChIKeyWPDNFIWKEUVJDB-UHFFFAOYSA-N
XLogP0.80
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-N-methyl-2-thiomorpholin-4-ylacetamide
CID 43288869
N-(2-cyanoethyl)-N-methyl-2-(3-methylpiperidin-1-yl)acetamide
CID 43214011
N-(2-cyanoethyl)-2-(4,4-diethylpiperidin-1-yl)-N-methylacetamide
CID 63160697
N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-methylpiperazin-1-yl]acetamide
CID 104975233
N-(2-cyanoethyl)-2-(3-methoxypiperidin-1-yl)-N-methylacetamide
CID 113231239
N-(2-cyanoethyl)-N-methyl-2-(2-methyl-1,4-oxazepan-4-yl)acetamide
CID 62989015
N-(2-cyanoethyl)-2-(3,4-dimethylpiperidin-1-yl)-N-methylacetamide
CID 115873414
N-(2-cyanoethyl)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-methylacetamide
CID 95315523
1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63032762
ethyl 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 43213986
N-(2-cyanoethyl)-N-methyl-2-(3-propoxypiperidin-1-yl)acetamide
CID 54985060
1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-propylpiperidine-3-carboxylic acid
CID 63140475

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide (CID 61419019) is N-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide is CN(CCC#N)C(=O)CN1CCCSCC1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide?
The InChIKey is WPDNFIWKEUVJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-13(5-2-4-12)11(15)10-14-6-3-8-16-9-7-14/h2-3,5-10H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide?
N-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide has a molecular weight of 241.36 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-2-(1,4-thiazepan-4-yl)acetamide is sourced from PubChem (CID 61419019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).