1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide

C22H26N6O2S — CID 90398948

IUPAC1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide
SMILESCCNC(=O)c1cccc(C(=O)NCCN2CCN(c3ncnc4ccsc34)CC2)c1
InChIInChI=1S/C22H26N6O2S/c1-2-23-21(29)16-4-3-5-17(14-16)22(30)24-7-8-27-9-11-28(12-10-27)20-19-18(6-13-31-19)25-15-26-20/h3-6,13-15H,2,7-12H2,1H3,(H,23,29)(H,24,30)
InChIKeyYNIIYGWCPJWBAI-UHFFFAOYSA-N
MW438.56 g/mol
LogP1.99
Rot. Bonds7

About 1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide

1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 90398948) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide
PubChem CID90398948
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide
SMILESCCNC(=O)c1cccc(C(=O)NCCN2CCN(c3ncnc4ccsc34)CC2)c1
InChIInChI=1S/C22H26N6O2S/c1-2-23-21(29)16-4-3-5-17(14-16)22(30)24-7-8-27-9-11-28(12-10-27)20-19-18(6-13-31-19)25-15-26-20/h3-6,13-15H,2,7-12H2,1H3,(H,23,29)(H,24,30)
InChIKeyYNIIYGWCPJWBAI-UHFFFAOYSA-N
XLogP1.99
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 47130003
4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 63392635
1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 110873227
N-ethyl-3-[(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)amino]benzamide
CID 17418273
3-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 54861059
N-butyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxamide
CID 36790347
2-(2-methoxyethylamino)-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119884684
N-[2-(3-methylpyrrolidin-1-yl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
CID 155952684
4-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 146124392
1,3-dimethyl-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]pyrimidine-2,4-dione
CID 136527882
4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 166601575
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 55470487

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide (CID 90398948) is 1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide is CCNC(=O)c1cccc(C(=O)NCCN2CCN(c3ncnc4ccsc34)CC2)c1.
What is the InChIKey of 1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide?
The InChIKey is YNIIYGWCPJWBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-2-23-21(29)16-4-3-5-17(14-16)22(30)24-7-8-27-9-11-28(12-10-27)20-19-18(6-13-31-19)25-15-26-20/h3-6,13-15H,2,7-12H2,1H3,(H,23,29)(H,24,30).
What are the key properties of 1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide?
1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 438.56 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-[2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 90398948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).