3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid

C14H21N3O2S — CID 82167572

IUPAC3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C14H21N3O2S/c18-13(19)5-6-16-7-9-17(10-8-16)14-15-11-3-1-2-4-12(11)20-14/h1-10H2,(H,18,19)
InChIKeyJIBBIDSEZRDKOS-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.62
Rot. Bonds4

About 3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid

3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid (PubChem CID 82167572) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid
PubChem CID82167572
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C14H21N3O2S/c18-13(19)5-6-16-7-9-17(10-8-16)14-15-11-3-1-2-4-12(11)20-14/h1-10H2,(H,18,19)
InChIKeyJIBBIDSEZRDKOS-UHFFFAOYSA-N
XLogP1.62
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic 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

2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)piperazin-1-yl]acetic acid
CID 82167561
2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 82167562
6-methyl-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913805
6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126916529
2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 171335389
2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 165433014
1-[4-[6-(4-propylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one
CID 53188365
5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid
CID 82221675
3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
CID 22889167
5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid
CID 82221678
2-[4-(cyclohexylmethyl)piperazin-1-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 91913671
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 30376724

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid (CID 82167572) is 3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(c2nc3c(s2)CCCC3)CC1.
What is the InChIKey of 3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid?
The InChIKey is JIBBIDSEZRDKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c18-13(19)5-6-16-7-9-17(10-8-16)14-15-11-3-1-2-4-12(11)20-14/h1-10H2,(H,18,19).
What are the key properties of 3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid?
3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid has a molecular weight of 295.41 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 82167572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).