N-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C29H32F3N7O2S — CID 87896788

IUPACN-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)CF)nc4NC4CC(C)(C)NC(C)(C)C4)ncn3)cccc2s1
InChIInChI=1S/C29H32F3N7O2S/c1-16(40)35-26-38-24-20(7-6-8-21(24)42-26)41-23-11-19(33-15-34-23)18-9-10-22(29(31,32)14-30)37-25(18)36-17-12-27(2,3)39-28(4,5)13-17/h6-11,15,17,39H,12-14H2,1-5H3,(H,36,37)(H,35,38,40)
InChIKeyQEEFEZGLVTUMAA-UHFFFAOYSA-N
MW599.68 g/mol
LogP6.68
Rot. Bonds8

About N-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 87896788) has the molecular formula C29H32F3N7O2S and a molecular weight of 599.68 g/mol. Its IUPAC name is N-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID87896788
Molecular FormulaC29H32F3N7O2S
Molecular Weight599.68 g/mol
Exact Mass599.23
IUPAC NameN-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)CF)nc4NC4CC(C)(C)NC(C)(C)C4)ncn3)cccc2s1
InChIInChI=1S/C29H32F3N7O2S/c1-16(40)35-26-38-24-20(7-6-8-21(24)42-26)41-23-11-19(33-15-34-23)18-9-10-22(29(31,32)14-30)37-25(18)36-17-12-27(2,3)39-28(4,5)13-17/h6-11,15,17,39H,12-14H2,1-5H3,(H,36,37)(H,35,38,40)
InChIKeyQEEFEZGLVTUMAA-UHFFFAOYSA-N
XLogP6.68
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 87896788) is N-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)CF)nc4NC4CC(C)(C)NC(C)(C)C4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is QEEFEZGLVTUMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O2S/c1-16(40)35-26-38-24-20(7-6-8-21(24)42-26)41-23-11-19(33-15-34-23)18-9-10-22(29(31,32)14-30)37-25(18)36-17-12-27(2,3)39-28(4,5)13-17/h6-11,15,17,39H,12-14H2,1-5H3,(H,36,37)(H,35,38,40).
What are the key properties of N-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 599.68 g/mol, XLogP of 6.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-(1,1,2-trifluoroethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 87896788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).