N-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C25H20F3N5O2S — CID 11598707

IUPACN-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(C4=CCNCC4)n3)cccc2s1
InChIInChI=1S/C25H20F3N5O2S/c1-14(34)30-24-33-22-19(3-2-4-20(22)36-24)35-21-13-18(15-5-7-17(8-6-15)25(26,27)28)31-23(32-21)16-9-11-29-12-10-16/h2-9,13,29H,10-12H2,1H3,(H,30,33,34)
InChIKeySSQBQOWLNNLZPE-UHFFFAOYSA-N
MW511.53 g/mol
LogP5.90
Rot. Bonds5

About N-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 11598707) has the molecular formula C25H20F3N5O2S and a molecular weight of 511.53 g/mol. Its IUPAC name is N-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID11598707
Molecular FormulaC25H20F3N5O2S
Molecular Weight511.53 g/mol
Exact Mass511.13
IUPAC NameN-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(C4=CCNCC4)n3)cccc2s1
InChIInChI=1S/C25H20F3N5O2S/c1-14(34)30-24-33-22-19(3-2-4-20(22)36-24)35-21-13-18(15-5-7-17(8-6-15)25(26,27)28)31-23(32-21)16-9-11-29-12-10-16/h2-9,13,29H,10-12H2,1H3,(H,30,33,34)
InChIKeySSQBQOWLNNLZPE-UHFFFAOYSA-N
XLogP5.90
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 11598707) is N-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(C4=CCNCC4)n3)cccc2s1.
What is the InChIKey of N-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is SSQBQOWLNNLZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2S/c1-14(34)30-24-33-22-19(3-2-4-20(22)36-24)35-21-13-18(15-5-7-17(8-6-15)25(26,27)28)31-23(32-21)16-9-11-29-12-10-16/h2-9,13,29H,10-12H2,1H3,(H,30,33,34).
What are the key properties of N-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 511.53 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 11598707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).