[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol

C18H21N5OS — CID 130376977

IUPAC[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol
SMILESCC(c1ccc2scnc2c1)N1CCN(c2ncc(CO)cn2)CC1
InChIInChI=1S/C18H21N5OS/c1-13(15-2-3-17-16(8-15)21-12-25-17)22-4-6-23(7-5-22)18-19-9-14(11-24)10-20-18/h2-3,8-10,12-13,24H,4-7,11H2,1H3
InChIKeyYAILTLRSKFDSFY-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.46
Rot. Bonds4

About [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol

[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol (PubChem CID 130376977) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol
PubChem CID130376977
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol
SMILESCC(c1ccc2scnc2c1)N1CCN(c2ncc(CO)cn2)CC1
InChIInChI=1S/C18H21N5OS/c1-13(15-2-3-17-16(8-15)21-12-25-17)22-4-6-23(7-5-22)18-19-9-14(11-24)10-20-18/h2-3,8-10,12-13,24H,4-7,11H2,1H3
InChIKeyYAILTLRSKFDSFY-UHFFFAOYSA-N
XLogP2.46
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol?
The IUPAC name of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol (CID 130376977) is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol.
What is the SMILES notation for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol?
The canonical SMILES for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol is CC(c1ccc2scnc2c1)N1CCN(c2ncc(CO)cn2)CC1.
What is the InChIKey of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol?
The InChIKey is YAILTLRSKFDSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-13(15-2-3-17-16(8-15)21-12-25-17)22-4-6-23(7-5-22)18-19-9-14(11-24)10-20-18/h2-3,8-10,12-13,24H,4-7,11H2,1H3.
What are the key properties of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol?
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol has a molecular weight of 355.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol is sourced from PubChem (CID 130376977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).