3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid

C29H27F3N6O3S — CID 89077571

IUPAC3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N6OS.C2HF3O2/c1-32(2)23-10-11-24-25(13-23)35-27(30-24)31-26(34)21-5-3-4-19(12-21)16-33-17-22(15-29-33)20-8-6-18(14-28)7-9-20;3-2(4,5)1(6)7/h3-9,12,15,17,23H,10-11,13,16H2,1-2H3,(H,30,31,34);(H,6,7)/t23-;/m0./s1
InChIKeyPCDYNMNDUMZCJA-BQAIUKQQSA-N
MW596.64 g/mol
LogP5.23
Rot. Bonds6

About 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid

3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 89077571) has the molecular formula C29H27F3N6O3S and a molecular weight of 596.64 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID89077571
Molecular FormulaC29H27F3N6O3S
Molecular Weight596.64 g/mol
Exact Mass596.18
IUPAC Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N6OS.C2HF3O2/c1-32(2)23-10-11-24-25(13-23)35-27(30-24)31-26(34)21-5-3-4-19(12-21)16-33-17-22(15-29-33)20-8-6-18(14-28)7-9-20;3-2(4,5)1(6)7/h3-9,12,15,17,23H,10-11,13,16H2,1-2H3,(H,30,31,34);(H,6,7)/t23-;/m0./s1
InChIKeyPCDYNMNDUMZCJA-BQAIUKQQSA-N
XLogP5.23
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid (CID 89077571) is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PCDYNMNDUMZCJA-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H26N6OS.C2HF3O2/c1-32(2)23-10-11-24-25(13-23)35-27(30-24)31-26(34)21-5-3-4-19(12-21)16-33-17-22(15-29-33)20-8-6-18(14-28)7-9-20;3-2(4,5)1(6)7/h3-9,12,15,17,23H,10-11,13,16H2,1-2H3,(H,30,31,34);(H,6,7)/t23-;/m0./s1.
What are the key properties of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid?
3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.64 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89077571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).