7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione

C25H27ClN4O3S — CID 46277185

IUPAC7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CN3CC(=O)N4CSCC4C3=O)cc2)CC1
InChIInChI=1S/C25H27ClN4O3S/c1-17-2-7-20(26)12-21(17)27-8-10-28(11-9-27)24(32)19-5-3-18(4-6-19)13-29-14-23(31)30-16-34-15-22(30)25(29)33/h2-7,12,22H,8-11,13-16H2,1H3
InChIKeyXOXWHUXSGPFMMU-UHFFFAOYSA-N
MW499.04 g/mol
LogP2.85
Rot. Bonds4

About 7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione

7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione (PubChem CID 46277185) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione.

Molecular Properties

Compound Name7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
PubChem CID46277185
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Name7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CN3CC(=O)N4CSCC4C3=O)cc2)CC1
InChIInChI=1S/C25H27ClN4O3S/c1-17-2-7-20(26)12-21(17)27-8-10-28(11-9-27)24(32)19-5-3-18(4-6-19)13-29-14-23(31)30-16-34-15-22(30)25(29)33/h2-7,12,22H,8-11,13-16H2,1H3
InChIKeyXOXWHUXSGPFMMU-UHFFFAOYSA-N
XLogP2.85
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione with MolForge

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Related Compounds

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methanone
CID 93492100
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 21367728
4-[(5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl)methyl]-N-(1-phenylethyl)benzamide
CID 46277163
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2097236
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 35678508
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
(11S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-5-[(4-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98211981
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 17427851
7-[[3-(trifluoromethyl)phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
CID 4910947
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
CID 3612823
6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethylpyridazin-3-one
CID 121066902

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
The IUPAC name of 7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione (CID 46277185) is 7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione.
What is the SMILES notation for 7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
The canonical SMILES for 7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione is Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CN3CC(=O)N4CSCC4C3=O)cc2)CC1.
What is the InChIKey of 7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
The InChIKey is XOXWHUXSGPFMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-17-2-7-20(26)12-21(17)27-8-10-28(11-9-27)24(32)19-5-3-18(4-6-19)13-29-14-23(31)30-16-34-15-22(30)25(29)33/h2-7,12,22H,8-11,13-16H2,1H3.
What are the key properties of 7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione?
7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione has a molecular weight of 499.04 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione is sourced from PubChem (CID 46277185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).