(2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

C23H27N5O2S — CID 66748259

IUPAC(2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC(C)COc1cc(N2CCN(C(=O)c3csc(Cc4ccccc4)n3)CC2)ncn1
InChIInChI=1S/C23H27N5O2S/c1-17(2)14-30-21-13-20(24-16-25-21)27-8-10-28(11-9-27)23(29)19-15-31-22(26-19)12-18-6-4-3-5-7-18/h3-7,13,15-17H,8-12,14H2,1-2H3
InChIKeyJGKCAJAMKDUARY-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.52
Rot. Bonds7

About (2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

(2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 66748259) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is (2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID66748259
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name(2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC(C)COc1cc(N2CCN(C(=O)c3csc(Cc4ccccc4)n3)CC2)ncn1
InChIInChI=1S/C23H27N5O2S/c1-17(2)14-30-21-13-20(24-16-25-21)27-8-10-28(11-9-27)23(29)19-15-31-22(26-19)12-18-6-4-3-5-7-18/h3-7,13,15-17H,8-12,14H2,1-2H3
InChIKeyJGKCAJAMKDUARY-UHFFFAOYSA-N
XLogP3.52
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 66748259) is (2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is CC(C)COc1cc(N2CCN(C(=O)c3csc(Cc4ccccc4)n3)CC2)ncn1.
What is the InChIKey of (2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is JGKCAJAMKDUARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-17(2)14-30-21-13-20(24-16-25-21)27-8-10-28(11-9-27)23(29)19-15-31-22(26-19)12-18-6-4-3-5-7-18/h3-7,13,15-17H,8-12,14H2,1-2H3.
What are the key properties of (2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 437.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1,3-thiazol-4-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 66748259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).