N-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide

C20H28N6O3S2 — CID 122340614

IUPACN-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc(C)n3)CC2)s1
InChIInChI=1S/C20H28N6O3S2/c1-15-22-18(24-7-3-4-8-24)13-19(23-15)25-9-11-26(12-10-25)31(28,29)20-6-5-17(30-20)14-21-16(2)27/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,21,27)
InChIKeyPVNDOCDZMXUENN-UHFFFAOYSA-N
MW464.62 g/mol
LogP1.59
Rot. Bonds6

About N-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide

N-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide (PubChem CID 122340614) has the molecular formula C20H28N6O3S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is N-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
PubChem CID122340614
Molecular FormulaC20H28N6O3S2
Molecular Weight464.62 g/mol
Exact Mass464.17
IUPAC NameN-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc(C)n3)CC2)s1
InChIInChI=1S/C20H28N6O3S2/c1-15-22-18(24-7-3-4-8-24)13-19(23-15)25-9-11-26(12-10-25)31(28,29)20-6-5-17(30-20)14-21-16(2)27/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,21,27)
InChIKeyPVNDOCDZMXUENN-UHFFFAOYSA-N
XLogP1.59
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[5-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
CID 122332471
N-[[5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
CID 122343962
N-[[5-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
CID 122346052
N-[[5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
CID 122345605
N-[[5-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
CID 122342848
N-[[5-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
CID 122332954
N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 39792074
N-[[5-[4-(6-morpholin-4-ylpyridazin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
CID 122355811
N-[[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
CID 60516928
N-[[5-(1,3-thiazolidin-3-ylsulfonyl)thiophen-2-yl]methyl]acetamide
CID 122332215
1-[5-(acetamidomethyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 154774764
N-[[5-[[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 122287728

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide (CID 122340614) is N-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide is CC(=O)NCc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc(C)n3)CC2)s1.
What is the InChIKey of N-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide?
The InChIKey is PVNDOCDZMXUENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3S2/c1-15-22-18(24-7-3-4-8-24)13-19(23-15)25-9-11-26(12-10-25)31(28,29)20-6-5-17(30-20)14-21-16(2)27/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,21,27).
What are the key properties of N-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide?
N-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide has a molecular weight of 464.62 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 122340614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).