(E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C21H23N5OS — CID 91817895

IUPAC(E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1
InChIInChI=1S/C21H23N5OS/c27-19(8-7-16-4-3-15-28-16)24-11-13-25(14-12-24)21-20-17-5-1-2-6-18(17)23-26(20)10-9-22-21/h3-4,7-10,15H,1-2,5-6,11-14H2/b8-7+
InChIKeyWHFVNAHSXZMEIT-BQYQJAHWSA-N
MW393.52 g/mol
LogP3.03
Rot. Bonds3

About (E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 91817895) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is (E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID91817895
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name(E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1
InChIInChI=1S/C21H23N5OS/c27-19(8-7-16-4-3-15-28-16)24-11-13-25(14-12-24)21-20-17-5-1-2-6-18(17)23-26(20)10-9-22-21/h3-4,7-10,15H,1-2,5-6,11-14H2/b8-7+
InChIKeyWHFVNAHSXZMEIT-BQYQJAHWSA-N
XLogP3.03
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one
CID 91890483
1-methyl-3-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazine-1-carbonyl]pyridin-2-one
CID 91817893
(3-methoxyphenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone
CID 91890475
(4-pyridin-2-ylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidin-4-yl]methanone
CID 91890367
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(6-methoxy-3-pyridinyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone
CID 91890462
[4-(2-methylphenyl)piperazin-1-yl]-[1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidin-4-yl]methanone
CID 91890368
3-chloro-5-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 91817904
(E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122338212
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
(E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 90561499
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 91817895) is (E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1.
What is the InChIKey of (E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is WHFVNAHSXZMEIT-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H23N5OS/c27-19(8-7-16-4-3-15-28-16)24-11-13-25(14-12-24)21-20-17-5-1-2-6-18(17)23-26(20)10-9-22-21/h3-4,7-10,15H,1-2,5-6,11-14H2/b8-7+.
What are the key properties of (E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 393.52 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 91817895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).