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

C27H32ClN5O2S — CID 164753520

About N-(5-chloro-6-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-(5-chloro-6-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 164753520) has the molecular formula C27H32ClN5O2S and a molecular weight of 526.11 g/mol. Its IUPAC name is N-(5-chloro-6-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-(5-chloro-6-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: 164753520
• Molecular Formula: C27H32ClN5O2S
• Molecular Weight: 526.11 g/mol
• Exact Mass: 525.20
• IUPAC Name: N-(5-chloro-6-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: Cc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cc1Cl
• InChI: InChI=1S/C27H32ClN5O2S/c1-16-4-6-23(33(15-16)27(35)25(34)30-20-13-21(28)17(2)29-14-20)19-5-7-24-22(12-19)31-26(36-24)18-8-10-32(3)11-9-18/h5,7,12-14,16,18,23H,4,6,8-11,15H2,1-3H3,(H,30,34)/t16-,23+/m0/s1
• InChIKey: JHRGROGWZQJMHF-QMHKHESXSA-N
• XLogP: 5.40
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.11
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-6-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-(5-chloro-6-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 164753520) is N-(5-chloro-6-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-(5-chloro-6-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-(5-chloro-6-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 Cc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cc1Cl.

What is the InChIKey of N-(5-chloro-6-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 JHRGROGWZQJMHF-QMHKHESXSA-N. The full InChI is InChI=1S/C27H32ClN5O2S/c1-16-4-6-23(33(15-16)27(35)25(34)30-20-13-21(28)17(2)29-14-20)19-5-7-24-22(12-19)31-26(36-24)18-8-10-32(3)11-9-18/h5,7,12-14,16,18,23H,4,6,8-11,15H2,1-3H3,(H,30,34)/t16-,23+/m0/s1.

What are the key properties of N-(5-chloro-6-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-(5-chloro-6-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 526.11 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-6-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 164753520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).