N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,4R,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide

C24H27N5O3S — CID 164753261

About N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,4R,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,4R,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 164753261) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,4R,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,4R,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide
• PubChem CID: 164753261
• Molecular Formula: C24H27N5O3S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.18
• IUPAC Name: N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,4R,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide
• SMILES: CO[C@@H]1C[C@@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)C[C@@H]1C
• InChI: InChI=1S/C24H27N5O3S/c1-13-11-29(19(9-20(13)32-2)15-5-6-21-18(7-15)27-12-33-21)24(31)23(30)28-16-8-17(14-3-4-14)22(25)26-10-16/h5-8,10,12-14,19-20H,3-4,9,11H2,1-2H3,(H2,25,26)(H,28,30)/t13-,19-,20+/m0/s1
• InChIKey: KUASPHPJNLLAOT-QTJFZDIUSA-N
• XLogP: 3.71
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,4R,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,4R,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 164753261) is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,4R,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,4R,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,4R,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide is CO[C@@H]1C[C@@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)C[C@@H]1C.

What is the InChIKey of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,4R,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide?

The InChIKey is KUASPHPJNLLAOT-QTJFZDIUSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-13-11-29(19(9-20(13)32-2)15-5-6-21-18(7-15)27-12-33-21)24(31)23(30)28-16-8-17(14-3-4-14)22(25)26-10-16/h5-8,10,12-14,19-20H,3-4,9,11H2,1-2H3,(H2,25,26)(H,28,30)/t13-,19-,20+/m0/s1.

What are the key properties of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,4R,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide?

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,4R,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 465.58 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(2S,4R,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164753261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).