N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

C22H25N5O3S — CID 3236477

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1cc2c(=O)n(CC(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)cnc2s1
InChIInChI=1S/C22H25N5O3S/c1-16-11-18-21(31-16)24-15-27(22(18)30)14-19(28)23-12-20(29)26-9-7-25(8-10-26)13-17-5-3-2-4-6-17/h2-6,11,15H,7-10,12-14H2,1H3,(H,23,28)
InChIKeyAOEYEUDZCIOFQV-UHFFFAOYSA-N
MW439.54 g/mol
LogP1.23
Rot. Bonds6

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 3236477) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID3236477
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1cc2c(=O)n(CC(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)cnc2s1
InChIInChI=1S/C22H25N5O3S/c1-16-11-18-21(31-16)24-15-27(22(18)30)14-19(28)23-12-20(29)26-9-7-25(8-10-26)13-17-5-3-2-4-6-17/h2-6,11,15H,7-10,12-14H2,1H3,(H,23,28)
InChIKeyAOEYEUDZCIOFQV-UHFFFAOYSA-N
XLogP1.23
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (CID 3236477) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1cc2c(=O)n(CC(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)cnc2s1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is AOEYEUDZCIOFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-16-11-18-21(31-16)24-15-27(22(18)30)14-19(28)23-12-20(29)26-9-7-25(8-10-26)13-17-5-3-2-4-6-17/h2-6,11,15H,7-10,12-14H2,1H3,(H,23,28).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 439.54 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 3236477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).