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

C25H21F3N4O2S — CID 117094064

IUPAC2-(6-morpholin-4-yl-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccc(N4CCOCC4)nc3)sc2c1
InChIInChI=1S/C25H21F3N4O2S/c26-25(27,28)19-3-1-2-16(12-19)14-30-23(33)17-4-6-20-21(13-17)35-24(31-20)18-5-7-22(29-15-18)32-8-10-34-11-9-32/h1-7,12-13,15H,8-11,14H2,(H,30,33)
InChIKeyRWPMPGHUXBUVOM-UHFFFAOYSA-N
MW498.53 g/mol
LogP5.14
Rot. Bonds5

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

2-(6-morpholin-4-yl-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 117094064) has the molecular formula C25H21F3N4O2S and a molecular weight of 498.53 g/mol. Its IUPAC name is 2-(6-morpholin-4-yl-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(6-morpholin-4-yl-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID117094064
Molecular FormulaC25H21F3N4O2S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC Name2-(6-morpholin-4-yl-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccc(N4CCOCC4)nc3)sc2c1
InChIInChI=1S/C25H21F3N4O2S/c26-25(27,28)19-3-1-2-16(12-19)14-30-23(33)17-4-6-20-21(13-17)35-24(31-20)18-5-7-22(29-15-18)32-8-10-34-11-9-32/h1-7,12-13,15H,8-11,14H2,(H,30,33)
InChIKeyRWPMPGHUXBUVOM-UHFFFAOYSA-N
XLogP5.14
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-morpholin-4-yl-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(6-morpholin-4-yl-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide (CID 117094064) is 2-(6-morpholin-4-yl-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(6-morpholin-4-yl-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(6-morpholin-4-yl-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccc(N4CCOCC4)nc3)sc2c1.
What is the InChIKey of 2-(6-morpholin-4-yl-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is RWPMPGHUXBUVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2S/c26-25(27,28)19-3-1-2-16(12-19)14-30-23(33)17-4-6-20-21(13-17)35-24(31-20)18-5-7-22(29-15-18)32-8-10-34-11-9-32/h1-7,12-13,15H,8-11,14H2,(H,30,33).
What are the key properties of 2-(6-morpholin-4-yl-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide?
2-(6-morpholin-4-yl-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 498.53 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-morpholin-4-yl-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117094064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).