(3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione

C19H20N4O2S2 — CID 70064502

IUPAC(3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione
SMILESCN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3cccnc3)[nH]c2=O)s1
InChIInChI=1S/C19H20N4O2S2/c1-23(2)8-9-26-17-6-5-14(27-17)11-16-19(25)21-15(18(24)22-16)10-13-4-3-7-20-12-13/h3-7,10-12H,8-9H2,1-2H3,(H,21,25)(H,22,24)/b15-10-,16-11-
InChIKeyNQBGZCUNWKXHIM-XCMCHEKJSA-N
MW400.53 g/mol
LogP0.83
Rot. Bonds6

About (3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione

(3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione (PubChem CID 70064502) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is (3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione
PubChem CID70064502
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name(3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione
SMILESCN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3cccnc3)[nH]c2=O)s1
InChIInChI=1S/C19H20N4O2S2/c1-23(2)8-9-26-17-6-5-14(27-17)11-16-19(25)21-15(18(24)22-16)10-13-4-3-7-20-12-13/h3-7,10-12H,8-9H2,1-2H3,(H,21,25)(H,22,24)/b15-10-,16-11-
InChIKeyNQBGZCUNWKXHIM-XCMCHEKJSA-N
XLogP0.83
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-(pyridin-3-ylmethyl)-3-(thiophen-2-yl)acrylamide
CID 897964
N-[1-[(3-fluoroanilino)carbonyl]-2-(3-pyridinyl)vinyl]-2-thiophenecarboxamide
CID 5370237
(4-Fluoro-4-{[(5-methyl-pyridin-2-ylmethyl)-amino]-methyl}-piperidin-1-yl)-thiophen-2-yl-methanone
CID 25265257
(4-Fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)(3-methylthiophen-2-yl)methanone
CID 42606103
(4-Fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)(4-methylthiophen-2-yl)methanone
CID 42606104
(4-Fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)(5-methylthiophen-2-yl)methanone
CID 42606105
(4-Fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)(5-(methylthio)thiophen-2-yl)methanone
CID 42606106
(4-Fluoro-4-{[(5-methyl-pyridin-2-ylmethyl)-amino]-methyl}-piperidin-1-yl)-thiophen-3-yl-methanone
CID 42606222
1-Isonicotinoyl-4-(2-thienylcarbonyl)piperazine
CID 704291
5-methyl-N-3-pyridinyl-3-thiophenecarboxamide
CID 1246640
N-{4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl}nicotinamide
CID 1289155
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
CID 2079821

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione (CID 70064502) is (3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione is CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3cccnc3)[nH]c2=O)s1.
What is the InChIKey of (3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione?
The InChIKey is NQBGZCUNWKXHIM-XCMCHEKJSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-23(2)8-9-26-17-6-5-14(27-17)11-16-19(25)21-15(18(24)22-16)10-13-4-3-7-20-12-13/h3-7,10-12H,8-9H2,1-2H3,(H,21,25)(H,22,24)/b15-10-,16-11-.
What are the key properties of (3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione?
(3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione has a molecular weight of 400.53 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-(pyridin-3-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 70064502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).