N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide

C29H40F3N7O3S — CID 59942232

About N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide

N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide (PubChem CID 59942232) has the molecular formula C29H40F3N7O3S and a molecular weight of 623.75 g/mol. Its IUPAC name is N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide
• PubChem CID: 59942232
• Molecular Formula: C29H40F3N7O3S
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.29
• IUPAC Name: N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide
• SMILES: NC(N)=NCCC[C@H](NC(=O)CN1CCCC(CCCC2CCNCC2)C1=O)C(=O)c1nc2cc(C(F)(F)F)ccc2s1
• InChI: InChI=1S/C29H40F3N7O3S/c30-29(31,32)20-8-9-23-22(16-20)38-26(43-23)25(41)21(7-2-12-36-28(33)34)37-24(40)17-39-15-3-6-19(27(39)42)5-1-4-18-10-13-35-14-11-18/h8-9,16,18-19,21,35H,1-7,10-15,17H2,(H,37,40)(H4,33,34,36)/t19?,21-/m0/s1
• InChIKey: LVMSSJYSXGZMLV-QWAKEFERSA-N
• XLogP: 3.44
• TPSA: 155.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide?

The IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide (CID 59942232) is N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide.

What is the SMILES notation for N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide?

The canonical SMILES for N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide is NC(N)=NCCC[C@H](NC(=O)CN1CCCC(CCCC2CCNCC2)C1=O)C(=O)c1nc2cc(C(F)(F)F)ccc2s1.

What is the InChIKey of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide?

The InChIKey is LVMSSJYSXGZMLV-QWAKEFERSA-N. The full InChI is InChI=1S/C29H40F3N7O3S/c30-29(31,32)20-8-9-23-22(16-20)38-26(43-23)25(41)21(7-2-12-36-28(33)34)37-24(40)17-39-15-3-6-19(27(39)42)5-1-4-18-10-13-35-14-11-18/h8-9,16,18-19,21,35H,1-7,10-15,17H2,(H,37,40)(H4,33,34,36)/t19?,21-/m0/s1.

What are the key properties of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide?

N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide has a molecular weight of 623.75 g/mol, XLogP of 3.44, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 59942232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).