5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid

C20H21N3O3S2 — CID 19372839

IUPAC5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)CCCN2CCN(c3nsc4ccccc34)CC2)s1
InChIInChI=1S/C20H21N3O3S2/c24-15(17-7-8-18(27-17)20(25)26)5-3-9-22-10-12-23(13-11-22)19-14-4-1-2-6-16(14)28-21-19/h1-2,4,6-8H,3,5,9-13H2,(H,25,26)
InChIKeyZXOUWVVERURTSM-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.84
Rot. Bonds7

About 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid

5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid (PubChem CID 19372839) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid
PubChem CID19372839
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)CCCN2CCN(c3nsc4ccccc34)CC2)s1
InChIInChI=1S/C20H21N3O3S2/c24-15(17-7-8-18(27-17)20(25)26)5-3-9-22-10-12-23(13-11-22)19-14-4-1-2-6-16(14)28-21-19/h1-2,4,6-8H,3,5,9-13H2,(H,25,26)
InChIKeyZXOUWVVERURTSM-UHFFFAOYSA-N
XLogP3.84
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 13232485
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 46968893
3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole
CID 54670950
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride
CID 67841314
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide
CID 10620723
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride
CID 67885546
1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione
CID 13232494
3-[4-[4-(3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)butyl]piperazin-1-yl]-1,2-benzothiazole
CID 174338775
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
CID 13320443
8-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-7,9-dioxo-8-azaspiro[4.5]decane-10-carboxylic acid
CID 70374704
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 155974342

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid (CID 19372839) is 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)CCCN2CCN(c3nsc4ccccc34)CC2)s1.
What is the InChIKey of 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid?
The InChIKey is ZXOUWVVERURTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c24-15(17-7-8-18(27-17)20(25)26)5-3-9-22-10-12-23(13-11-22)19-14-4-1-2-6-16(14)28-21-19/h1-2,4,6-8H,3,5,9-13H2,(H,25,26).
What are the key properties of 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid?
5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid has a molecular weight of 415.54 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 19372839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).