4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine

C17H20N6S — CID 155976467

IUPAC4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2CCN(c3nc4ccccc4s3)CC2)n1
InChIInChI=1S/C17H20N6S/c1-21(2)16-18-8-7-15(20-16)22-9-11-23(12-10-22)17-19-13-5-3-4-6-14(13)24-17/h3-8H,9-12H2,1-2H3
InChIKeyWTCPEDQDIYIGRV-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.48
Rot. Bonds3

About 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine

4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 155976467) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID155976467
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2CCN(c3nc4ccccc4s3)CC2)n1
InChIInChI=1S/C17H20N6S/c1-21(2)16-18-8-7-15(20-16)22-9-11-23(12-10-22)17-19-13-5-3-4-6-14(13)24-17/h3-8H,9-12H2,1-2H3
InChIKeyWTCPEDQDIYIGRV-UHFFFAOYSA-N
XLogP2.48
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine (CID 155976467) is 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine is CN(C)c1nccc(N2CCN(c3nc4ccccc4s3)CC2)n1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is WTCPEDQDIYIGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S/c1-21(2)16-18-8-7-15(20-16)22-9-11-23(12-10-22)17-19-13-5-3-4-6-14(13)24-17/h3-8H,9-12H2,1-2H3.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine?
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 340.46 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 155976467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).