1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid

C25H29ClF3N5O4S — CID 127046086

About 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid

1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127046086) has the molecular formula C25H29ClF3N5O4S and a molecular weight of 588.05 g/mol. Its IUPAC name is 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 127046086
• Molecular Formula: C25H29ClF3N5O4S
• Molecular Weight: 588.05 g/mol
• Exact Mass: 587.16
• IUPAC Name: 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: CN(C)CCC1(C#N)CCN(c2c(Cl)cncc2-c2ccc3c(c2)CS(=O)(=O)N3C)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28ClN5O2S.C2HF3O2/c1-27(2)9-6-23(16-25)7-10-29(11-8-23)22-19(13-26-14-20(22)24)17-4-5-21-18(12-17)15-32(30,31)28(21)3;3-2(4,5)1(6)7/h4-5,12-14H,6-11,15H2,1-3H3;(H,6,7)
• InChIKey: QYJBPLXRHBUDPK-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 117.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.05
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid (CID 127046086) is 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid is CN(C)CCC1(C#N)CCN(c2c(Cl)cncc2-c2ccc3c(c2)CS(=O)(=O)N3C)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is QYJBPLXRHBUDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2S.C2HF3O2/c1-27(2)9-6-23(16-25)7-10-29(11-8-23)22-19(13-26-14-20(22)24)17-4-5-21-18(12-17)15-32(30,31)28(21)3;3-2(4,5)1(6)7/h4-5,12-14H,6-11,15H2,1-3H3;(H,6,7).

What are the key properties of 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?

1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 588.05 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127046086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).