N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

C28H33N5O3S — CID 164753457

About N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 164753457) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
• PubChem CID: 164753457
• Molecular Formula: C28H33N5O3S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.23
• IUPAC Name: N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
• SMILES: C[C@H]1CCC(c2ccc3sc(C4CCOCC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)C1
• InChI: InChI=1S/C28H33N5O3S/c1-16-2-6-23(19-5-7-24-22(12-19)32-27(37-24)18-8-10-36-11-9-18)33(15-16)28(35)26(34)31-20-13-21(17-3-4-17)25(29)30-14-20/h5,7,12-14,16-18,23H,2-4,6,8-11,15H2,1H3,(H2,29,30)(H,31,34)/t16-,23?/m0/s1
• InChIKey: MDEZHDNPQPYJHJ-GZWBLTSWSA-N
• XLogP: 4.98
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.98
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-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (CID 164753457) is N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

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

The canonical SMILES for N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is C[C@H]1CCC(c2ccc3sc(C4CCOCC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)C1.

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

The InChIKey is MDEZHDNPQPYJHJ-GZWBLTSWSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-16-2-6-23(19-5-7-24-22(12-19)32-27(37-24)18-8-10-36-11-9-18)33(15-16)28(35)26(34)31-20-13-21(17-3-4-17)25(29)30-14-20/h5,7,12-14,16-18,23H,2-4,6,8-11,15H2,1H3,(H2,29,30)(H,31,34)/t16-,23?/m0/s1.

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

N-(6-amino-5-cyclopropyl-3-pyridinyl)-2-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 519.67 g/mol, XLogP of 4.98, 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-[(5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164753457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).