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

C17H21N3O4S — CID 137346705

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3cc(C(=O)O)ccc3s2)CC1
InChIInChI=1S/C17H21N3O4S/c1-17(2,3)24-16(23)20-8-6-19(7-9-20)15-18-12-10-11(14(21)22)4-5-13(12)25-15/h4-5,10H,6-9H2,1-3H3,(H,21,22)
InChIKeyKWQQGSMPFWRKKO-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.05
Rot. Bonds2

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

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid (PubChem CID 137346705) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
PubChem CID137346705
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3cc(C(=O)O)ccc3s2)CC1
InChIInChI=1S/C17H21N3O4S/c1-17(2,3)24-16(23)20-8-6-19(7-9-20)15-18-12-10-11(14(21)22)4-5-13(12)25-15/h4-5,10H,6-9H2,1-3H3,(H,21,22)
InChIKeyKWQQGSMPFWRKKO-UHFFFAOYSA-N
XLogP3.05
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate
CID 164928698
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174530999
tert-butyl 4-[4-(2-hydroxyethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 10711310
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
CID 89017886
CID 89017886
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
CID 68777852
tert-butyl 4-(1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 71635004
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
CID 97177045
methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 51118404
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid (CID 137346705) is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2nc3cc(C(=O)O)ccc3s2)CC1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is KWQQGSMPFWRKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-17(2,3)24-16(23)20-8-6-19(7-9-20)15-18-12-10-11(14(21)22)4-5-13(12)25-15/h4-5,10H,6-9H2,1-3H3,(H,21,22).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 363.44 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 137346705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).