N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid

C23H22F3N3O3S — CID 118305031

IUPACN-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2ncsc2c1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3OS.C2HF3O2/c25-21(24-16-6-7-18-20(9-16)26-12-23-18)15-3-1-2-14(8-15)17-10-19(17)22-11-13-4-5-13;3-2(4,5)1(6)7/h1-3,6-9,12-13,17,19,22H,4-5,10-11H2,(H,24,25);(H,6,7)/t17-,19+;/m0./s1
InChIKeyJCUQGJOOEZZHTE-JUOYHRLASA-N
MW477.51 g/mol
LogP5.04
Rot. Bonds6

About N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid

N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 118305031) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID118305031
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC NameN-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2ncsc2c1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3OS.C2HF3O2/c25-21(24-16-6-7-18-20(9-16)26-12-23-18)15-3-1-2-14(8-15)17-10-19(17)22-11-13-4-5-13;3-2(4,5)1(6)7/h1-3,6-9,12-13,17,19,22H,4-5,10-11H2,(H,24,25);(H,6,7)/t17-,19+;/m0./s1
InChIKeyJCUQGJOOEZZHTE-JUOYHRLASA-N
XLogP5.04
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid (CID 118305031) is N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc2ncsc2c1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JCUQGJOOEZZHTE-JUOYHRLASA-N. The full InChI is InChI=1S/C21H21N3OS.C2HF3O2/c25-21(24-16-6-7-18-20(9-16)26-12-23-18)15-3-1-2-14(8-15)17-10-19(17)22-11-13-4-5-13;3-2(4,5)1(6)7/h1-3,6-9,12-13,17,19,22H,4-5,10-11H2,(H,24,25);(H,6,7)/t17-,19+;/m0./s1.
What are the key properties of N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid?
N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 477.51 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118305031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).