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

C19H26N6O3S2 — CID 122343962

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(S(=O)(=O)N2CCN(c3ccnc(N4CCCC4)n3)CC2)s1
InChIInChI=1S/C19H26N6O3S2/c1-15(26)21-14-16-4-5-18(29-16)30(27,28)25-12-10-23(11-13-25)17-6-7-20-19(22-17)24-8-2-3-9-24/h4-7H,2-3,8-14H2,1H3,(H,21,26)
InChIKeyMQFHBBSBRSBQSS-UHFFFAOYSA-N
MW450.59 g/mol
LogP1.29
Rot. Bonds6

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

N-[[5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide (PubChem CID 122343962) has the molecular formula C19H26N6O3S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[[5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
PubChem CID122343962
Molecular FormulaC19H26N6O3S2
Molecular Weight450.59 g/mol
Exact Mass450.15
IUPAC NameN-[[5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(S(=O)(=O)N2CCN(c3ccnc(N4CCCC4)n3)CC2)s1
InChIInChI=1S/C19H26N6O3S2/c1-15(26)21-14-16-4-5-18(29-16)30(27,28)25-12-10-23(11-13-25)17-6-7-20-19(22-17)24-8-2-3-9-24/h4-7H,2-3,8-14H2,1H3,(H,21,26)
InChIKeyMQFHBBSBRSBQSS-UHFFFAOYSA-N
XLogP1.29
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide (CID 122343962) is N-[[5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide is CC(=O)NCc1ccc(S(=O)(=O)N2CCN(c3ccnc(N4CCCC4)n3)CC2)s1.
What is the InChIKey of N-[[5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide?
The InChIKey is MQFHBBSBRSBQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S2/c1-15(26)21-14-16-4-5-18(29-16)30(27,28)25-12-10-23(11-13-25)17-6-7-20-19(22-17)24-8-2-3-9-24/h4-7H,2-3,8-14H2,1H3,(H,21,26).
What are the key properties of N-[[5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide?
N-[[5-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide has a molecular weight of 450.59 g/mol, XLogP of 1.29, 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-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 122343962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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