[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C21H23N5O2S — CID 27647717

IUPAC[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(OCc2nc(C)c(C(=O)N3CCN(c4ncccn4)CC3)s2)cc1
InChIInChI=1S/C21H23N5O2S/c1-15-4-6-17(7-5-15)28-14-18-24-16(2)19(29-18)20(27)25-10-12-26(13-11-25)21-22-8-3-9-23-21/h3-9H,10-14H2,1-2H3
InChIKeySNCUQHIMBOPPCU-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.09
Rot. Bonds5

About [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 27647717) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID27647717
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(OCc2nc(C)c(C(=O)N3CCN(c4ncccn4)CC3)s2)cc1
InChIInChI=1S/C21H23N5O2S/c1-15-4-6-17(7-5-15)28-14-18-24-16(2)19(29-18)20(27)25-10-12-26(13-11-25)21-22-8-3-9-23-21/h3-9H,10-14H2,1-2H3
InChIKeySNCUQHIMBOPPCU-UHFFFAOYSA-N
XLogP3.09
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanone
CID 27846772
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanone
CID 24550779
N,N-dimethyl-2-[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetamide
CID 43045252
[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110387114
4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 24543621
ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
CID 110341987
[4-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46440776
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 46649391
[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 42569652
4-methyl-2-[(4-phenylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 4980797
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-[(6-methyl-3-pyridinyl)oxymethyl]-1,3-thiazol-5-yl]methanone
CID 110341784
[(3R)-3-aminopyrrolidin-1-yl]-[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 119412136

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 27647717) is [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1ccc(OCc2nc(C)c(C(=O)N3CCN(c4ncccn4)CC3)s2)cc1.
What is the InChIKey of [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is SNCUQHIMBOPPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15-4-6-17(7-5-15)28-14-18-24-16(2)19(29-18)20(27)25-10-12-26(13-11-25)21-22-8-3-9-23-21/h3-9H,10-14H2,1-2H3.
What are the key properties of [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 409.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 27647717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).