(3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione

C21H24N4O2S — CID 67581233

IUPAC(3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione
SMILESCN(C)CCN(C)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)s1
InChIInChI=1S/C21H24N4O2S/c1-24(2)11-12-25(3)19-10-9-16(28-19)14-18-21(27)22-17(20(26)23-18)13-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3,(H,22,27)(H,23,26)/b17-13-,18-14-
InChIKeyINPOKAYYXSYWHV-JTFWXBGUSA-N
MW396.52 g/mol
LogP0.78
Rot. Bonds6

About (3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione

(3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione (PubChem CID 67581233) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione
PubChem CID67581233
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione
SMILESCN(C)CCN(C)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)s1
InChIInChI=1S/C21H24N4O2S/c1-24(2)11-12-25(3)19-10-9-16(28-19)14-18-21(27)22-17(20(26)23-18)13-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3,(H,22,27)(H,23,26)/b17-13-,18-14-
InChIKeyINPOKAYYXSYWHV-JTFWXBGUSA-N
XLogP0.78
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione (CID 67581233) is (3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione is CN(C)CCN(C)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)s1.
What is the InChIKey of (3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione?
The InChIKey is INPOKAYYXSYWHV-JTFWXBGUSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-24(2)11-12-25(3)19-10-9-16(28-19)14-18-21(27)22-17(20(26)23-18)13-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3,(H,22,27)(H,23,26)/b17-13-,18-14-.
What are the key properties of (3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione has a molecular weight of 396.52 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethyl-methylamino]thiophen-2-yl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 67581233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).