2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide

C20H21F3N6OS — CID 91311258

IUPAC2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESCN1CCN(Cc2ccc3nc(C(C(N)=O)c4nccc(C(F)(F)F)n4)sc3c2)CC1
InChIInChI=1S/C20H21F3N6OS/c1-28-6-8-29(9-7-28)11-12-2-3-13-14(10-12)31-19(26-13)16(17(24)30)18-25-5-4-15(27-18)20(21,22)23/h2-5,10,16H,6-9,11H2,1H3,(H2,24,30)
InChIKeyLQHNTNAJVVMTGC-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.47
Rot. Bonds5

About 2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide

2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide (PubChem CID 91311258) has the molecular formula C20H21F3N6OS and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
PubChem CID91311258
Molecular FormulaC20H21F3N6OS
Molecular Weight450.49 g/mol
Exact Mass450.14
IUPAC Name2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESCN1CCN(Cc2ccc3nc(C(C(N)=O)c4nccc(C(F)(F)F)n4)sc3c2)CC1
InChIInChI=1S/C20H21F3N6OS/c1-28-6-8-29(9-7-28)11-12-2-3-13-14(10-12)31-19(26-13)16(17(24)30)18-25-5-4-15(27-18)20(21,22)23/h2-5,10,16H,6-9,11H2,1H3,(H2,24,30)
InChIKeyLQHNTNAJVVMTGC-UHFFFAOYSA-N
XLogP2.47
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The IUPAC name of 2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide (CID 91311258) is 2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide is CN1CCN(Cc2ccc3nc(C(C(N)=O)c4nccc(C(F)(F)F)n4)sc3c2)CC1.
What is the InChIKey of 2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The InChIKey is LQHNTNAJVVMTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6OS/c1-28-6-8-29(9-7-28)11-12-2-3-13-14(10-12)31-19(26-13)16(17(24)30)18-25-5-4-15(27-18)20(21,22)23/h2-5,10,16H,6-9,11H2,1H3,(H2,24,30).
What are the key properties of 2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide has a molecular weight of 450.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-methylpiperazin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide is sourced from PubChem (CID 91311258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).