(3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

C23H29F3N4O5S — CID 154956702

About (3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

(3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154956702) has the molecular formula C23H29F3N4O5S and a molecular weight of 530.57 g/mol. Its IUPAC name is (3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 154956702
• Molecular Formula: C23H29F3N4O5S
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.18
• IUPAC Name: (3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC[C@@H](C(=O)NC(CCCCN)C(=O)c2nc3ccccc3s2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H28N4O3S.C2HF3O2/c1-14(26)25-12-6-7-15(13-25)20(28)23-17(9-4-5-11-22)19(27)21-24-16-8-2-3-10-18(16)29-21;3-2(4,5)1(6)7/h2-3,8,10,15,17H,4-7,9,11-13,22H2,1H3,(H,23,28);(H,6,7)/t15-,17?;/m1./s1
• InChIKey: YKGQMGZLAKTRRP-GKDMBGIGSA-N
• XLogP: 2.98
• TPSA: 142.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 154956702) is (3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCC[C@@H](C(=O)NC(CCCCN)C(=O)c2nc3ccccc3s2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of (3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YKGQMGZLAKTRRP-GKDMBGIGSA-N. The full InChI is InChI=1S/C21H28N4O3S.C2HF3O2/c1-14(26)25-12-6-7-15(13-25)20(28)23-17(9-4-5-11-22)19(27)21-24-16-8-2-3-10-18(16)29-21;3-2(4,5)1(6)7/h2-3,8,10,15,17H,4-7,9,11-13,22H2,1H3,(H,23,28);(H,6,7)/t15-,17?;/m1./s1.

What are the key properties of (3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?

(3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 530.57 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154956702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).