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

C18H17F3N6O3S2 — CID 91089116

IUPAC2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESNC(=O)C(c1nccc(C(F)(F)F)n1)c1nc2ccc(S(=O)(=O)N3CCNCC3)cc2s1
InChIInChI=1S/C18H17F3N6O3S2/c19-18(20,21)13-3-4-24-16(26-13)14(15(22)28)17-25-11-2-1-10(9-12(11)31-17)32(29,30)27-7-5-23-6-8-27/h1-4,9,14,23H,5-8H2,(H2,22,28)
InChIKeyVQZYYRHPBYFQKH-UHFFFAOYSA-N
MW486.50 g/mol
LogP1.32
Rot. Bonds5

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

2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide (PubChem CID 91089116) has the molecular formula C18H17F3N6O3S2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
PubChem CID91089116
Molecular FormulaC18H17F3N6O3S2
Molecular Weight486.50 g/mol
Exact Mass486.08
IUPAC Name2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESNC(=O)C(c1nccc(C(F)(F)F)n1)c1nc2ccc(S(=O)(=O)N3CCNCC3)cc2s1
InChIInChI=1S/C18H17F3N6O3S2/c19-18(20,21)13-3-4-24-16(26-13)14(15(22)28)17-25-11-2-1-10(9-12(11)31-17)32(29,30)27-7-5-23-6-8-27/h1-4,9,14,23H,5-8H2,(H2,22,28)
InChIKeyVQZYYRHPBYFQKH-UHFFFAOYSA-N
XLogP1.32
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The IUPAC name of 2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide (CID 91089116) is 2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide is NC(=O)C(c1nccc(C(F)(F)F)n1)c1nc2ccc(S(=O)(=O)N3CCNCC3)cc2s1.
What is the InChIKey of 2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The InChIKey is VQZYYRHPBYFQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O3S2/c19-18(20,21)13-3-4-24-16(26-13)14(15(22)28)17-25-11-2-1-10(9-12(11)31-17)32(29,30)27-7-5-23-6-8-27/h1-4,9,14,23H,5-8H2,(H2,22,28).
What are the key properties of 2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide has a molecular weight of 486.50 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-piperazin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide is sourced from PubChem (CID 91089116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).