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

C27H33N5O3S — CID 164750523

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

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 164750523) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,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-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
• PubChem CID: 164750523
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
• SMILES: CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCOCC4)nc3c2)cnc1N
• InChI: InChI=1S/C27H33N5O3S/c1-3-17-12-20(14-29-24(17)28)30-25(33)27(34)32-15-16(2)4-6-22(32)19-5-7-23-21(13-19)31-26(36-23)18-8-10-35-11-9-18/h5,7,12-14,16,18,22H,3-4,6,8-11,15H2,1-2H3,(H2,28,29)(H,30,33)/t16-,22+/m0/s1
• InChIKey: ZUKOTXVTXWKTLZ-KSFYIVLOSA-N
• XLogP: 4.67
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	4.67
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-ethyl-3-pyridinyl)-2-[(2R,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-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (CID 164750523) is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,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-ethyl-3-pyridinyl)-2-[(2R,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-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCOCC4)nc3c2)cnc1N.

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

The InChIKey is ZUKOTXVTXWKTLZ-KSFYIVLOSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-3-17-12-20(14-29-24(17)28)30-25(33)27(34)32-15-16(2)4-6-22(32)19-5-7-23-21(13-19)31-26(36-23)18-8-10-35-11-9-18/h5,7,12-14,16,18,22H,3-4,6,8-11,15H2,1-2H3,(H2,28,29)(H,30,33)/t16-,22+/m0/s1.

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

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 507.66 g/mol, XLogP of 4.67, 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-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164750523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).