N-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide

C22H20F3N3O2S — CID 99806729

IUPACN-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
SMILESCc1nc2c(s1)[C@@H](N(C)C(=O)c1ccc(Oc3ccc(C(F)(F)F)cn3)cc1)CCC2
InChIInChI=1S/C22H20F3N3O2S/c1-13-27-17-4-3-5-18(20(17)31-13)28(2)21(29)14-6-9-16(10-7-14)30-19-11-8-15(12-26-19)22(23,24)25/h6-12,18H,3-5H2,1-2H3/t18-/m0/s1
InChIKeyHIULEUYQWROVCX-SFHVURJKSA-N
MW447.48 g/mol
LogP5.81
Rot. Bonds4

About N-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide

N-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide (PubChem CID 99806729) has the molecular formula C22H20F3N3O2S and a molecular weight of 447.48 g/mol. Its IUPAC name is N-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide.

Molecular Properties

Compound NameN-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
PubChem CID99806729
Molecular FormulaC22H20F3N3O2S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC NameN-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
SMILESCc1nc2c(s1)[C@@H](N(C)C(=O)c1ccc(Oc3ccc(C(F)(F)F)cn3)cc1)CCC2
InChIInChI=1S/C22H20F3N3O2S/c1-13-27-17-4-3-5-18(20(17)31-13)28(2)21(29)14-6-9-16(10-7-14)30-19-11-8-15(12-26-19)22(23,24)25/h6-12,18H,3-5H2,1-2H3/t18-/m0/s1
InChIKeyHIULEUYQWROVCX-SFHVURJKSA-N
XLogP5.81
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
The IUPAC name of N-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide (CID 99806729) is N-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide.
What is the SMILES notation for N-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
The canonical SMILES for N-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide is Cc1nc2c(s1)[C@@H](N(C)C(=O)c1ccc(Oc3ccc(C(F)(F)F)cn3)cc1)CCC2.
What is the InChIKey of N-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
The InChIKey is HIULEUYQWROVCX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20F3N3O2S/c1-13-27-17-4-3-5-18(20(17)31-13)28(2)21(29)14-6-9-16(10-7-14)30-19-11-8-15(12-26-19)22(23,24)25/h6-12,18H,3-5H2,1-2H3/t18-/m0/s1.
What are the key properties of N-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide?
N-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide has a molecular weight of 447.48 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 99806729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).