2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole

C16H16FN5S — CID 163344643

IUPAC2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCc1ncnc(N2CCN(c3nc4ccccc4s3)CC2)c1F
InChIInChI=1S/C16H16FN5S/c1-11-14(17)15(19-10-18-11)21-6-8-22(9-7-21)16-20-12-4-2-3-5-13(12)23-16/h2-5,10H,6-9H2,1H3
InChIKeyFFUOCBWKWGKPCF-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.86
Rot. Bonds2

About 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole

2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 163344643) has the molecular formula C16H16FN5S and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID163344643
Molecular FormulaC16H16FN5S
Molecular Weight329.40 g/mol
Exact Mass329.11
IUPAC Name2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCc1ncnc(N2CCN(c3nc4ccccc4s3)CC2)c1F
InChIInChI=1S/C16H16FN5S/c1-11-14(17)15(19-10-18-11)21-6-8-22(9-7-21)16-20-12-4-2-3-5-13(12)23-16/h2-5,10H,6-9H2,1H3
InChIKeyFFUOCBWKWGKPCF-UHFFFAOYSA-N
XLogP2.86
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 155942506
5-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 139028556
2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)-1,3-benzothiazole
CID 155975559
5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-dimethylpyrazol-4-amine
CID 133493120
2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
CID 175245982
4,5-dimethyl-2-(4-quinazolin-4-ylpiperazin-1-yl)-1,3-thiazole
CID 133391255
[1-(1,3-benzothiazol-2-yl)piperidin-4-ylidene]hydrazine
CID 70422837
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-5,7-dimethyl-1,3-benzothiazole
CID 7110142
2-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 155942124
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 155976467
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole (CID 163344643) is 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole is Cc1ncnc(N2CCN(c3nc4ccccc4s3)CC2)c1F.
What is the InChIKey of 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is FFUOCBWKWGKPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5S/c1-11-14(17)15(19-10-18-11)21-6-8-22(9-7-21)16-20-12-4-2-3-5-13(12)23-16/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 329.40 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 163344643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).