4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid

C14H21N3O4S — CID 134518966

IUPAC4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid
SMILESCc1nc(C(=O)O)sc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H21N3O4S/c1-9-11(22-10(15-9)12(18)19)16-5-7-17(8-6-16)13(20)21-14(2,3)4/h5-8H2,1-4H3,(H,18,19)
InChIKeyNEHATHAWKXZMEI-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.21
Rot. Bonds2

About 4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid

4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid (PubChem CID 134518966) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid
PubChem CID134518966
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid
SMILESCc1nc(C(=O)O)sc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H21N3O4S/c1-9-11(22-10(15-9)12(18)19)16-5-7-17(8-6-16)13(20)21-14(2,3)4/h5-8H2,1-4H3,(H,18,19)
InChIKeyNEHATHAWKXZMEI-UHFFFAOYSA-N
XLogP2.21
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid with MolForge

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Related Compounds

5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 121410057
5-[3-Methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 121410059
tert-butyl (2R)-2-methyl-4-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate
CID 134165321
2-Chloro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 89725991
2-Bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 89726271
2-(hydroxymethyl)-5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 89726416
2-(Hydroxymethyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 89726417
2-cyclopropyl-5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 89726452
2-bromo-5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 89726453
2-Cyclopropyl-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 89726455
2-Bromo-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 89726456
5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 89726481

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid (CID 134518966) is 4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid is Cc1nc(C(=O)O)sc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is NEHATHAWKXZMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-9-11(22-10(15-9)12(18)19)16-5-7-17(8-6-16)13(20)21-14(2,3)4/h5-8H2,1-4H3,(H,18,19).
What are the key properties of 4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?
4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 327.41 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 134518966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).