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

C27H34N6O2S — CID 164753664

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

N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 164753664) has the molecular formula C27H34N6O2S and a molecular weight of 506.68 g/mol. Its IUPAC name is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
• PubChem CID: 164753664
• Molecular Formula: C27H34N6O2S
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.25
• IUPAC Name: N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
• SMILES: Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N
• InChI: InChI=1S/C27H34N6O2S/c1-16-4-6-22(33(15-16)27(35)25(34)30-20-12-17(2)24(28)29-14-20)19-5-7-23-21(13-19)31-26(36-23)18-8-10-32(3)11-9-18/h5,7,12-14,16,18,22H,4,6,8-11,15H2,1-3H3,(H2,28,29)(H,30,34)/t16-,22+/m0/s1
• InChIKey: IOOQUQCCJJYVFM-KSFYIVLOSA-N
• XLogP: 4.33
• TPSA: 104.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	4.33
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-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (CID 164753664) is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

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

The canonical SMILES for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N.

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

The InChIKey is IOOQUQCCJJYVFM-KSFYIVLOSA-N. The full InChI is InChI=1S/C27H34N6O2S/c1-16-4-6-22(33(15-16)27(35)25(34)30-20-12-17(2)24(28)29-14-20)19-5-7-23-21(13-19)31-26(36-23)18-8-10-32(3)11-9-18/h5,7,12-14,16,18,22H,4,6,8-11,15H2,1-3H3,(H2,28,29)(H,30,34)/t16-,22+/m0/s1.

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

N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 506.68 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164753664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).