[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C23H28N6OS — CID 3244861

IUPAC[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1cc(C)c2nc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)sc2c1
InChIInChI=1S/C23H28N6OS/c1-16-14-17(2)20-19(15-16)31-23(26-20)29-8-4-18(5-9-29)21(30)27-10-12-28(13-11-27)22-24-6-3-7-25-22/h3,6-7,14-15,18H,4-5,8-13H2,1-2H3
InChIKeyCDQJUARHGJYSLG-UHFFFAOYSA-N
MW436.59 g/mol
LogP3.27
Rot. Bonds3

About [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 3244861) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID3244861
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Name[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1cc(C)c2nc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)sc2c1
InChIInChI=1S/C23H28N6OS/c1-16-14-17(2)20-19(15-16)31-23(26-20)29-8-4-18(5-9-29)21(30)27-10-12-28(13-11-27)22-24-6-3-7-25-22/h3,6-7,14-15,18H,4-5,8-13H2,1-2H3
InChIKeyCDQJUARHGJYSLG-UHFFFAOYSA-N
XLogP3.27
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 3244861) is [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1cc(C)c2nc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)sc2c1.
What is the InChIKey of [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is CDQJUARHGJYSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-16-14-17(2)20-19(15-16)31-23(26-20)29-8-4-18(5-9-29)21(30)27-10-12-28(13-11-27)22-24-6-3-7-25-22/h3,6-7,14-15,18H,4-5,8-13H2,1-2H3.
What are the key properties of [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 436.59 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 3244861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).