7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C21H24N4O3S — CID 42890042

IUPAC7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cccc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1C
InChIInChI=1S/C21H24N4O3S/c1-15-4-3-5-18(16(15)2)28-14-20(27)24-8-6-23(7-9-24)13-17-12-19(26)25-10-11-29-21(25)22-17/h3-5,10-12H,6-9,13-14H2,1-2H3
InChIKeyLZOLUFUCPVLYOQ-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.10
Rot. Bonds5

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

7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42890042) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID42890042
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cccc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1C
InChIInChI=1S/C21H24N4O3S/c1-15-4-3-5-18(16(15)2)28-14-20(27)24-8-6-23(7-9-24)13-17-12-19(26)25-10-11-29-21(25)22-17/h3-5,10-12H,6-9,13-14H2,1-2H3
InChIKeyLZOLUFUCPVLYOQ-UHFFFAOYSA-N
XLogP2.10
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42920584
7-[[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42920591
7-[[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656381
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 9237723
2-(4-fluorophenyl)-7-[[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803058
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
7-[(2-methylphenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7817594
7-[[4-(2-phenoxypropanoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656494
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
7-[[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46657670
7-[[4-(2,6-dimethoxyphenoxy)piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47056444
2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 37387185

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 42890042) is 7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1cccc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1C.
What is the InChIKey of 7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is LZOLUFUCPVLYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15-4-3-5-18(16(15)2)28-14-20(27)24-8-6-23(7-9-24)13-17-12-19(26)25-10-11-29-21(25)22-17/h3-5,10-12H,6-9,13-14H2,1-2H3.
What are the key properties of 7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 412.52 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42890042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).