1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one

C21H29N3O2S — CID 110629136

IUPAC1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one
SMILESCOCCN1C(C)CN(C(=O)CCc2nc(-c3ccccc3)cs2)CC1C
InChIInChI=1S/C21H29N3O2S/c1-16-13-23(14-17(2)24(16)11-12-26-3)21(25)10-9-20-22-19(15-27-20)18-7-5-4-6-8-18/h4-8,15-17H,9-14H2,1-3H3
InChIKeyCTGNVXFUHVFKMS-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.31
Rot. Bonds7

About 1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one

1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one (PubChem CID 110629136) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one
PubChem CID110629136
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one
SMILESCOCCN1C(C)CN(C(=O)CCc2nc(-c3ccccc3)cs2)CC1C
InChIInChI=1S/C21H29N3O2S/c1-16-13-23(14-17(2)24(16)11-12-26-3)21(25)10-9-20-22-19(15-27-20)18-7-5-4-6-8-18/h4-8,15-17H,9-14H2,1-3H3
InChIKeyCTGNVXFUHVFKMS-UHFFFAOYSA-N
XLogP3.31
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 97092772
1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 97023983
4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one
CID 82115866
3-(4-fluorophenyl)-1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629087
3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-methylmorpholin-4-yl)propan-1-one
CID 110631367
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3,3-diphenylpropan-1-one
CID 110290192
3-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 110628802
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one
CID 110412266
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one
CID 110633932
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110290223
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 110629105
4-[2-(2-methoxyethyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152487

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one?
The IUPAC name of 1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one (CID 110629136) is 1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one?
The canonical SMILES for 1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one is COCCN1C(C)CN(C(=O)CCc2nc(-c3ccccc3)cs2)CC1C.
What is the InChIKey of 1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one?
The InChIKey is CTGNVXFUHVFKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-16-13-23(14-17(2)24(16)11-12-26-3)21(25)10-9-20-22-19(15-27-20)18-7-5-4-6-8-18/h4-8,15-17H,9-14H2,1-3H3.
What are the key properties of 1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one?
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one has a molecular weight of 387.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 110629136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).