7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C22H25ClN4O3S — CID 46656381

IUPAC7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(OCCCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)ccc1Cl
InChIInChI=1S/C22H25ClN4O3S/c1-16-13-18(4-5-19(16)23)30-11-2-3-20(28)26-8-6-25(7-9-26)15-17-14-21(29)27-10-12-31-22(27)24-17/h4-5,10,12-14H,2-3,6-9,11,15H2,1H3
InChIKeyQZQYOTVMRQYXQO-UHFFFAOYSA-N
MW460.99 g/mol
LogP3.22
Rot. Bonds7

About 7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46656381) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is 7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID46656381
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC Name7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(OCCCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)ccc1Cl
InChIInChI=1S/C22H25ClN4O3S/c1-16-13-18(4-5-19(16)23)30-11-2-3-20(28)26-8-6-25(7-9-26)15-17-14-21(29)27-10-12-31-22(27)24-17/h4-5,10,12-14H,2-3,6-9,11,15H2,1H3
InChIKeyQZQYOTVMRQYXQO-UHFFFAOYSA-N
XLogP3.22
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[[4-(3-chloro-6-ethoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60572281
7-[[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46657670
7-[[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42920591
7-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42920584
7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42890042
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 94485126
7-[[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42920574
7-[[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51257557
7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656375
7-[[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51313958
7-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17382749
7-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42912158

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 46656381) is 7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1cc(OCCCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)ccc1Cl.
What is the InChIKey of 7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QZQYOTVMRQYXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-16-13-18(4-5-19(16)23)30-11-2-3-20(28)26-8-6-25(7-9-26)15-17-14-21(29)27-10-12-31-22(27)24-17/h4-5,10,12-14H,2-3,6-9,11,15H2,1H3.
What are the key properties of 7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 460.99 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46656381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).