1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid

C22H29N3O6S2 — CID 11283331

IUPAC1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2(Cc2cscn2)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C22H29N3O6S2/c1-21(2,3)17-7-6-15(10-18(17)31-4)19(26)25-9-8-24(33(5,29)30)13-22(25,20(27)28)11-16-12-32-14-23-16/h6-7,10,12,14H,8-9,11,13H2,1-5H3,(H,27,28)
InChIKeyQJJSYYMSVQNIMK-UHFFFAOYSA-N
MW495.62 g/mol
LogP2.23
Rot. Bonds6

About 1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid

1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid (PubChem CID 11283331) has the molecular formula C22H29N3O6S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid
PubChem CID11283331
Molecular FormulaC22H29N3O6S2
Molecular Weight495.62 g/mol
Exact Mass495.15
IUPAC Name1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2(Cc2cscn2)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C22H29N3O6S2/c1-21(2,3)17-7-6-15(10-18(17)31-4)19(26)25-9-8-24(33(5,29)30)13-22(25,20(27)28)11-16-12-32-14-23-16/h6-7,10,12,14H,8-9,11,13H2,1-5H3,(H,27,28)
InChIKeyQJJSYYMSVQNIMK-UHFFFAOYSA-N
XLogP2.23
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate
CID 143091664
1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid
CID 11213262
1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3H-isoindole-1-carboxylic acid
CID 11362754
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-4-yl)pyrrolidine-2-carboxylic acid
CID 3007212
1-(4-tert-butyl-3-methoxybenzoyl)-2-(pyridin-3-ylmethyl)-3H-indole-2-carboxylic acid
CID 11408162
(4-methoxyphenyl)-[4-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]piperazin-1-yl]methanone
CID 37435693
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid
CID 11756856
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 120813913
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid
CID 155516365
dimethyl 3-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-1,4-dihydroisoquinoline-3,6-dicarboxylate
CID 142960066
4-methoxy-3-(1,3-thiazol-4-yl)benzoic acid
CID 97033863
(2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 69143150

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid (CID 11283331) is 1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid is COc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2(Cc2cscn2)C(=O)O)ccc1C(C)(C)C.
What is the InChIKey of 1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid?
The InChIKey is QJJSYYMSVQNIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S2/c1-21(2,3)17-7-6-15(10-18(17)31-4)19(26)25-9-8-24(33(5,29)30)13-22(25,20(27)28)11-16-12-32-14-23-16/h6-7,10,12,14H,8-9,11,13H2,1-5H3,(H,27,28).
What are the key properties of 1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid?
1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid has a molecular weight of 495.62 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3-methoxybenzoyl)-4-methylsulfonyl-2-(1,3-thiazol-4-ylmethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 11283331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).