4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid

C21H20F3N3O3S — CID 167826304

IUPAC4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1nc2cc(NC(=O)c3ccc(CC4CNC4)cc3)ccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N3OS.C2HF3O2/c1-12-21-17-9-16(6-7-18(17)24-12)22-19(23)15-4-2-13(3-5-15)8-14-10-20-11-14;3-2(4,5)1(6)7/h2-7,9,14,20H,8,10-11H2,1H3,(H,22,23);(H,6,7)
InChIKeyILWKZSRUHDHSSH-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.25
Rot. Bonds4

About 4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid

4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 167826304) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID167826304
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1nc2cc(NC(=O)c3ccc(CC4CNC4)cc3)ccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N3OS.C2HF3O2/c1-12-21-17-9-16(6-7-18(17)24-12)22-19(23)15-4-2-13(3-5-15)8-14-10-20-11-14;3-2(4,5)1(6)7/h2-7,9,14,20H,8,10-11H2,1H3,(H,22,23);(H,6,7)
InChIKeyILWKZSRUHDHSSH-UHFFFAOYSA-N
XLogP4.25
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid (CID 167826304) is 4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid is Cc1nc2cc(NC(=O)c3ccc(CC4CNC4)cc3)ccc2s1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is ILWKZSRUHDHSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS.C2HF3O2/c1-12-21-17-9-16(6-7-18(17)24-12)22-19(23)15-4-2-13(3-5-15)8-14-10-20-11-14;3-2(4,5)1(6)7/h2-7,9,14,20H,8,10-11H2,1H3,(H,22,23);(H,6,7).
What are the key properties of 4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid?
4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 451.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167826304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).