[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-2-yl]methanol

C16H17N5OS — CID 11142000

IUPAC[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-2-yl]methanol
SMILESOCc1nccc(N2CCN(c3nsc4ccccc34)CC2)n1
InChIInChI=1S/C16H17N5OS/c22-11-14-17-6-5-15(18-14)20-7-9-21(10-8-20)16-12-3-1-2-4-13(12)23-19-16/h1-6,22H,7-11H2
InChIKeyZXOSMHHZPYWUKP-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.91
Rot. Bonds3

About [4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-2-yl]methanol

[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-2-yl]methanol (PubChem CID 11142000) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is [4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-2-yl]methanol.

Molecular Properties

Compound Name[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-2-yl]methanol
PubChem CID11142000
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-2-yl]methanol
SMILESOCc1nccc(N2CCN(c3nsc4ccccc34)CC2)n1
InChIInChI=1S/C16H17N5OS/c22-11-14-17-6-5-15(18-14)20-7-9-21(10-8-20)16-12-3-1-2-4-13(12)23-19-16/h1-6,22H,7-11H2
InChIKeyZXOSMHHZPYWUKP-UHFFFAOYSA-N
XLogP1.91
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-2-yl]methanol?
The IUPAC name of [4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-2-yl]methanol (CID 11142000) is [4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-2-yl]methanol.
What is the SMILES notation for [4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-2-yl]methanol?
The canonical SMILES for [4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-2-yl]methanol is OCc1nccc(N2CCN(c3nsc4ccccc34)CC2)n1.
What is the InChIKey of [4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-2-yl]methanol?
The InChIKey is ZXOSMHHZPYWUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c22-11-14-17-6-5-15(18-14)20-7-9-21(10-8-20)16-12-3-1-2-4-13(12)23-19-16/h1-6,22H,7-11H2.
What are the key properties of [4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-2-yl]methanol?
[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-2-yl]methanol has a molecular weight of 327.41 g/mol, XLogP of 1.91, 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]pyrimidin-2-yl]methanol is sourced from PubChem (CID 11142000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).