2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine

C19H27N5O2S2 — CID 122333152

IUPAC2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCCc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)s1
InChIInChI=1S/C19H27N5O2S2/c1-3-16-6-7-18(27-16)28(25,26)24-12-10-23(11-13-24)19-20-15(2)14-17(21-19)22-8-4-5-9-22/h6-7,14H,3-5,8-13H2,1-2H3
InChIKeyARANMJKLLBYOAW-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.52
Rot. Bonds5

About 2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine

2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine (PubChem CID 122333152) has the molecular formula C19H27N5O2S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
PubChem CID122333152
Molecular FormulaC19H27N5O2S2
Molecular Weight421.59 g/mol
Exact Mass421.16
IUPAC Name2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
SMILESCCc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)s1
InChIInChI=1S/C19H27N5O2S2/c1-3-16-6-7-18(27-16)28(25,26)24-12-10-23(11-13-24)19-20-15(2)14-17(21-19)22-8-4-5-9-22/h6-7,14H,3-5,8-13H2,1-2H3
InChIKeyARANMJKLLBYOAW-UHFFFAOYSA-N
XLogP2.52
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 122333647
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
CID 27653118
4-(4,5-dimethylimidazol-1-yl)-6-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345227
4-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 122339651
4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339868
1-(5-ethylthiophen-2-yl)sulfonyl-4-(3-methylphenyl)piperazine
CID 113075282
1-(3-chloro-4-methylphenyl)-4-(5-ethylthiophen-2-yl)sulfonylpiperazine
CID 113076892
1-[4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 122333204
2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 27652034
N-[[5-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
CID 122340614
4-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine
CID 122338861
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50946303

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine (CID 122333152) is 2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine is CCc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)s1.
What is the InChIKey of 2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is ARANMJKLLBYOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S2/c1-3-16-6-7-18(27-16)28(25,26)24-12-10-23(11-13-24)19-20-15(2)14-17(21-19)22-8-4-5-9-22/h6-7,14H,3-5,8-13H2,1-2H3.
What are the key properties of 2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine?
2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 421.59 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 122333152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).