(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone

C22H31N3O3S — CID 49015474

IUPAC(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3sc(C(C)(C)C)nc3C)CC2)c1
InChIInChI=1S/C22H31N3O3S/c1-15-19(29-21(23-15)22(2,3)4)20(26)25-11-9-24(10-12-25)14-16-13-17(27-5)7-8-18(16)28-6/h7-8,13H,9-12,14H2,1-6H3
InChIKeyGYBJGZOVEQNMSR-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.72
Rot. Bonds5

About (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone

(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 49015474) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID49015474
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3sc(C(C)(C)C)nc3C)CC2)c1
InChIInChI=1S/C22H31N3O3S/c1-15-19(29-21(23-15)22(2,3)4)20(26)25-11-9-24(10-12-25)14-16-13-17(27-5)7-8-18(16)28-6/h7-8,13H,9-12,14H2,1-6H3
InChIKeyGYBJGZOVEQNMSR-UHFFFAOYSA-N
XLogP3.72
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,6-trimethylthieno[2,3-b]pyridin-2-yl)methanone
CID 37279499
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
1-[4-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone
CID 49014252
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 37279771
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-phenylphenyl)methanone
CID 37280250
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 37280226
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46637456
1-benzofuran-2-yl-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 37351016
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 37278947
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
CID 37280547
(5-bromo-2-hydroxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 52892945

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 49015474) is (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(OC)c(CN2CCN(C(=O)c3sc(C(C)(C)C)nc3C)CC2)c1.
What is the InChIKey of (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is GYBJGZOVEQNMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-15-19(29-21(23-15)22(2,3)4)20(26)25-11-9-24(10-12-25)14-16-13-17(27-5)7-8-18(16)28-6/h7-8,13H,9-12,14H2,1-6H3.
What are the key properties of (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 417.58 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 49015474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).