6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione

C20H19N5O4S3 — CID 24656784

IUPAC6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(Cc4csc(-c5ccsc5)n4)CC3)cc2[nH]c1=O
InChIInChI=1S/C20H19N5O4S3/c26-18-19(27)23-17-9-15(1-2-16(17)22-18)32(28,29)25-6-4-24(5-7-25)10-14-12-31-20(21-14)13-3-8-30-11-13/h1-3,8-9,11-12H,4-7,10H2,(H,22,26)(H,23,27)
InChIKeyKAQDAYQFDNPCBP-UHFFFAOYSA-N
MW489.60 g/mol
LogP1.91
Rot. Bonds5

About 6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione

6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 24656784) has the molecular formula C20H19N5O4S3 and a molecular weight of 489.60 g/mol. Its IUPAC name is 6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
PubChem CID24656784
Molecular FormulaC20H19N5O4S3
Molecular Weight489.60 g/mol
Exact Mass489.06
IUPAC Name6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(Cc4csc(-c5ccsc5)n4)CC3)cc2[nH]c1=O
InChIInChI=1S/C20H19N5O4S3/c26-18-19(27)23-17-9-15(1-2-16(17)22-18)32(28,29)25-6-4-24(5-7-25)10-14-12-31-20(21-14)13-3-8-30-11-13/h1-3,8-9,11-12H,4-7,10H2,(H,22,26)(H,23,27)
InChIKeyKAQDAYQFDNPCBP-UHFFFAOYSA-N
XLogP1.91
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 24656779
N-methyl-4-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide
CID 24656783
4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 24681499
2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 31313736
2-(4-chlorophenyl)-4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 27182199
4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 30412348
6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
CID 24627201
6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
CID 24627168
2-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 26575815
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate
CID 8888083
4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-methylphenyl)-1,3-thiazole
CID 22197125
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 31794244

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione (CID 24656784) is 6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2ccc(S(=O)(=O)N3CCN(Cc4csc(-c5ccsc5)n4)CC3)cc2[nH]c1=O.
What is the InChIKey of 6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is KAQDAYQFDNPCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S3/c26-18-19(27)23-17-9-15(1-2-16(17)22-18)32(28,29)25-6-4-24(5-7-25)10-14-12-31-20(21-14)13-3-8-30-11-13/h1-3,8-9,11-12H,4-7,10H2,(H,22,26)(H,23,27).
What are the key properties of 6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 489.60 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 24656784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).