1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol

C16H16N4OS — CID 167985106

IUPAC1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol
SMILESOC1CCN(c2ncc(-c3nc4ccccc4s3)cn2)CC1
InChIInChI=1S/C16H16N4OS/c21-12-5-7-20(8-6-12)16-17-9-11(10-18-16)15-19-13-3-1-2-4-14(13)22-15/h1-4,9-10,12,21H,5-8H2
InChIKeyYIRBRXVCEQXZMF-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.71
Rot. Bonds2

About 1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol

1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol (PubChem CID 167985106) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol
PubChem CID167985106
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol
SMILESOC1CCN(c2ncc(-c3nc4ccccc4s3)cn2)CC1
InChIInChI=1S/C16H16N4OS/c21-12-5-7-20(8-6-12)16-17-9-11(10-18-16)15-19-13-3-1-2-4-14(13)22-15/h1-4,9-10,12,21H,5-8H2
InChIKeyYIRBRXVCEQXZMF-UHFFFAOYSA-N
XLogP2.71
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol (CID 167985106) is 1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol is OC1CCN(c2ncc(-c3nc4ccccc4s3)cn2)CC1.
What is the InChIKey of 1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is YIRBRXVCEQXZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c21-12-5-7-20(8-6-12)16-17-9-11(10-18-16)15-19-13-3-1-2-4-14(13)22-15/h1-4,9-10,12,21H,5-8H2.
What are the key properties of 1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol?
1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 312.40 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzothiazol-2-yl)pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 167985106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).