2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one

C20H22F3N5OS — CID 56989430

IUPAC2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one
SMILESO=c1c2cc(C(F)(F)F)ccc2sn1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H22F3N5OS/c21-20(22,23)15-4-5-17-16(14-15)18(29)28(30-17)9-2-1-8-26-10-12-27(13-11-26)19-24-6-3-7-25-19/h3-7,14H,1-2,8-13H2
InChIKeyHHWRRNFIWRGUNY-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.47
Rot. Bonds6

About 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one

2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one (PubChem CID 56989430) has the molecular formula C20H22F3N5OS and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one
PubChem CID56989430
Molecular FormulaC20H22F3N5OS
Molecular Weight437.49 g/mol
Exact Mass437.15
IUPAC Name2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one
SMILESO=c1c2cc(C(F)(F)F)ccc2sn1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H22F3N5OS/c21-20(22,23)15-4-5-17-16(14-15)18(29)28(30-17)9-2-1-8-26-10-12-27(13-11-26)19-24-6-3-7-25-19/h3-7,14H,1-2,8-13H2
InChIKeyHHWRRNFIWRGUNY-UHFFFAOYSA-N
XLogP3.47
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one (CID 56989430) is 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one is O=c1c2cc(C(F)(F)F)ccc2sn1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one?
The InChIKey is HHWRRNFIWRGUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5OS/c21-20(22,23)15-4-5-17-16(14-15)18(29)28(30-17)9-2-1-8-26-10-12-27(13-11-26)19-24-6-3-7-25-19/h3-7,14H,1-2,8-13H2.
What are the key properties of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one?
2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one has a molecular weight of 437.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 56989430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).