2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide

C15H21N3OS — CID 126816745

IUPAC2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
SMILESCc1ccc(CN2CCC(CN(C)C(=O)CC#N)C2)s1
InChIInChI=1S/C15H21N3OS/c1-12-3-4-14(20-12)11-18-8-6-13(10-18)9-17(2)15(19)5-7-16/h3-4,13H,5-6,8-11H2,1-2H3
InChIKeyHJWFKBHRQDZODL-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.25
Rot. Bonds5

About 2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide

2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide (PubChem CID 126816745) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
PubChem CID126816745
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
SMILESCc1ccc(CN2CCC(CN(C)C(=O)CC#N)C2)s1
InChIInChI=1S/C15H21N3OS/c1-12-3-4-14(20-12)11-18-8-6-13(10-18)9-17(2)15(19)5-7-16/h3-4,13H,5-6,8-11H2,1-2H3
InChIKeyHJWFKBHRQDZODL-UHFFFAOYSA-N
XLogP2.25
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of 2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide (CID 126816745) is 2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for 2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide is Cc1ccc(CN2CCC(CN(C)C(=O)CC#N)C2)s1.
What is the InChIKey of 2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is HJWFKBHRQDZODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-12-3-4-14(20-12)11-18-8-6-13(10-18)9-17(2)15(19)5-7-16/h3-4,13H,5-6,8-11H2,1-2H3.
What are the key properties of 2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide?
2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 291.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-methyl-N-[[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 126816745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).