N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-methoxycyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

C23H30F3N3O5S — CID 121250185

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

N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-methoxycyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 121250185) has the molecular formula C23H30F3N3O5S and a molecular weight of 517.57 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-methoxycyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-methoxycyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 121250185
• Molecular Formula: C23H30F3N3O5S
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.19
• IUPAC Name: N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-methoxycyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COC1(C(=O)N[C@@H](CCCCN)C(=O)c2nc3ccccc3s2)CCCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H29N3O3S.C2HF3O2/c1-27-21(12-6-2-7-13-21)20(26)24-16(10-5-8-14-22)18(25)19-23-15-9-3-4-11-17(15)28-19;3-2(4,5)1(6)7/h3-4,9,11,16H,2,5-8,10,12-14,22H2,1H3,(H,24,26);(H,6,7)/t16-;/m0./s1
• InChIKey: DAHDYSDRVRIGDO-NTISSMGPSA-N
• XLogP: 4.08
• TPSA: 131.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	4.08
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 N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-methoxycyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-methoxycyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 121250185) is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-methoxycyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-methoxycyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is COC1(C(=O)N[C@@H](CCCCN)C(=O)c2nc3ccccc3s2)CCCCC1.O=C(O)C(F)(F)F.

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

The InChIKey is DAHDYSDRVRIGDO-NTISSMGPSA-N. The full InChI is InChI=1S/C21H29N3O3S.C2HF3O2/c1-27-21(12-6-2-7-13-21)20(26)24-16(10-5-8-14-22)18(25)19-23-15-9-3-4-11-17(15)28-19;3-2(4,5)1(6)7/h3-4,9,11,16H,2,5-8,10,12-14,22H2,1H3,(H,24,26);(H,6,7)/t16-;/m0./s1.

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

N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-methoxycyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 517.57 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-methoxycyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 121250185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).