N-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide

C20H25N5O3S — CID 46444234

IUPACN-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1cnc2c(S(=O)(=O)N3CCN(CC(=O)N(C)CCC#N)CC3)cccc2c1
InChIInChI=1S/C20H25N5O3S/c1-16-13-17-5-3-6-18(20(17)22-14-16)29(27,28)25-11-9-24(10-12-25)15-19(26)23(2)8-4-7-21/h3,5-6,13-14H,4,8-12,15H2,1-2H3
InChIKeyVWMVHJVEZQJTRM-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.22
Rot. Bonds6

About N-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide

N-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 46444234) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
PubChem CID46444234
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1cnc2c(S(=O)(=O)N3CCN(CC(=O)N(C)CCC#N)CC3)cccc2c1
InChIInChI=1S/C20H25N5O3S/c1-16-13-17-5-3-6-18(20(17)22-14-16)29(27,28)25-11-9-24(10-12-25)15-19(26)23(2)8-4-7-21/h3,5-6,13-14H,4,8-12,15H2,1-2H3
InChIKeyVWMVHJVEZQJTRM-UHFFFAOYSA-N
XLogP1.22
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 37091540
N,N-diethyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 33346978
N-(3-chloro-4-cyanophenyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 31991565
3-methyl-8-(4-prop-2-ynylpiperazin-1-yl)sulfonylquinoline
CID 86989080
N-cyclopentyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 46444315
3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 31992064
3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
CID 37088720
N-(2-ethylphenyl)-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 37089341
4-amino-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]pentan-1-one
CID 120560546
2-[2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]ethoxy]benzonitrile
CID 55989762
N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 31990964
3-methyl-8-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonylquinoline
CID 30598898

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide (CID 46444234) is N-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide is Cc1cnc2c(S(=O)(=O)N3CCN(CC(=O)N(C)CCC#N)CC3)cccc2c1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is VWMVHJVEZQJTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-16-13-17-5-3-6-18(20(17)22-14-16)29(27,28)25-11-9-24(10-12-25)15-19(26)23(2)8-4-7-21/h3,5-6,13-14H,4,8-12,15H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide?
N-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 415.52 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 46444234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).