N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide

C22H30N4O3S2 — CID 26424229

IUPACN-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCCC4)cc3C)CC2)s1
InChIInChI=1S/C22H30N4O3S2/c1-17-15-19(25-9-3-4-10-25)6-7-20(17)23-21(27)16-24-11-13-26(14-12-24)31(28,29)22-8-5-18(2)30-22/h5-8,15H,3-4,9-14,16H2,1-2H3,(H,23,27)
InChIKeySVVWLUAIYXOOKU-UHFFFAOYSA-N
MW462.64 g/mol
LogP2.91
Rot. Bonds6

About N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide

N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 26424229) has the molecular formula C22H30N4O3S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide
PubChem CID26424229
Molecular FormulaC22H30N4O3S2
Molecular Weight462.64 g/mol
Exact Mass462.18
IUPAC NameN-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCCC4)cc3C)CC2)s1
InChIInChI=1S/C22H30N4O3S2/c1-17-15-19(25-9-3-4-10-25)6-7-20(17)23-21(27)16-24-11-13-26(14-12-24)31(28,29)22-8-5-18(2)30-22/h5-8,15H,3-4,9-14,16H2,1-2H3,(H,23,27)
InChIKeySVVWLUAIYXOOKU-UHFFFAOYSA-N
XLogP2.91
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 39983128
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 110899279
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 26570264
N-(2-methyl-4-morpholin-4-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55615309
N-(3-chlorophenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide
CID 26390002
1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 26390006
N-(3-methylbutan-2-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide
CID 17458832
2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 24659758
2-(4-methylphenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16563389
2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 22198769
N-[4-(dimethylamino)-2-methylphenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 60513950
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9391486

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide (CID 26424229) is N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCCC4)cc3C)CC2)s1.
What is the InChIKey of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is SVVWLUAIYXOOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S2/c1-17-15-19(25-9-3-4-10-25)6-7-20(17)23-21(27)16-24-11-13-26(14-12-24)31(28,29)22-8-5-18(2)30-22/h5-8,15H,3-4,9-14,16H2,1-2H3,(H,23,27).
What are the key properties of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide?
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 462.64 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 26424229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).