2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide

C26H22F3N5O3S — CID 173095139

IUPAC2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide
SMILESCC(=O)Nc1nc2c(C(=O)Nc3cccc(C(F)(F)F)c3)c(-c3ccc(N4CCOCC4)nc3)ccc2s1
InChIInChI=1S/C26H22F3N5O3S/c1-15(35)31-25-33-23-20(38-25)7-6-19(16-5-8-21(30-14-16)34-9-11-37-12-10-34)22(23)24(36)32-18-4-2-3-17(13-18)26(27,28)29/h2-8,13-14H,9-12H2,1H3,(H,32,36)(H,31,33,35)
InChIKeyJEIDHNJFNIKWKP-UHFFFAOYSA-N
MW541.56 g/mol
LogP5.42
Rot. Bonds5

About 2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide

2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide (PubChem CID 173095139) has the molecular formula C26H22F3N5O3S and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide
PubChem CID173095139
Molecular FormulaC26H22F3N5O3S
Molecular Weight541.56 g/mol
Exact Mass541.14
IUPAC Name2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide
SMILESCC(=O)Nc1nc2c(C(=O)Nc3cccc(C(F)(F)F)c3)c(-c3ccc(N4CCOCC4)nc3)ccc2s1
InChIInChI=1S/C26H22F3N5O3S/c1-15(35)31-25-33-23-20(38-25)7-6-19(16-5-8-21(30-14-16)34-9-11-37-12-10-34)22(23)24(36)32-18-4-2-3-17(13-18)26(27,28)29/h2-8,13-14H,9-12H2,1H3,(H,32,36)(H,31,33,35)
InChIKeyJEIDHNJFNIKWKP-UHFFFAOYSA-N
XLogP5.42
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide?
The IUPAC name of 2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide (CID 173095139) is 2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for 2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for 2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide is CC(=O)Nc1nc2c(C(=O)Nc3cccc(C(F)(F)F)c3)c(-c3ccc(N4CCOCC4)nc3)ccc2s1.
What is the InChIKey of 2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide?
The InChIKey is JEIDHNJFNIKWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3S/c1-15(35)31-25-33-23-20(38-25)7-6-19(16-5-8-21(30-14-16)34-9-11-37-12-10-34)22(23)24(36)32-18-4-2-3-17(13-18)26(27,28)29/h2-8,13-14H,9-12H2,1H3,(H,32,36)(H,31,33,35).
What are the key properties of 2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide?
2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide has a molecular weight of 541.56 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-(6-morpholin-4-yl-3-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 173095139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).