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

C16H15N5O2S — CID 72865234

IUPAC4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C16H15N5O2S/c22-16(23)12-9-17-10-18-14(12)20-5-7-21(8-6-20)15-11-3-1-2-4-13(11)24-19-15/h1-4,9-10H,5-8H2,(H,22,23)
InChIKeyYLFOJSJWCLWCQX-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.11
Rot. Bonds3

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

4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 72865234) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID72865234
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C16H15N5O2S/c22-16(23)12-9-17-10-18-14(12)20-5-7-21(8-6-20)15-11-3-1-2-4-13(11)24-19-15/h1-4,9-10H,5-8H2,(H,22,23)
InChIKeyYLFOJSJWCLWCQX-UHFFFAOYSA-N
XLogP2.11
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 16764503
5-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 91780975
1-(1,2-benzothiazol-3-yl)piperidin-4-ol
CID 66570294
3-piperazin-4-ium-1-yl-1,2-benzothiazole
CID 7020932
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-([1,2,4]triazolo[1,5-a]pyridin-5-yl)methanone
CID 162638112
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 155974342
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-N-pyridin-2-ylacetamide
CID 70254311
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone
CID 121168273
3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole
CID 59648088
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(5-methoxy-2-methyl-4-pyridinyl)methanone
CID 146040720
5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butanoyl]thiophene-2-carboxylic acid
CID 19372839

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 72865234) is 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1N1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is YLFOJSJWCLWCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c22-16(23)12-9-17-10-18-14(12)20-5-7-21(8-6-20)15-11-3-1-2-4-13(11)24-19-15/h1-4,9-10H,5-8H2,(H,22,23).
What are the key properties of 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid?
4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 341.40 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 72865234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).