N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide

C21H23ClN4O2S — CID 87267492

About N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide

N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide (PubChem CID 87267492) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide
• PubChem CID: 87267492
• Molecular Formula: C21H23ClN4O2S
• Molecular Weight: 430.96 g/mol
• Exact Mass: 430.12
• IUPAC Name: N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide
• SMILES: CC(C)Nc1cc(-c2ccc3nc(NC(=O)C[C@@H]4CCCO4)sc3c2)cnc1Cl
• InChI: InChI=1S/C21H23ClN4O2S/c1-12(2)24-17-8-14(11-23-20(17)22)13-5-6-16-18(9-13)29-21(25-16)26-19(27)10-15-4-3-7-28-15/h5-6,8-9,11-12,15,24H,3-4,7,10H2,1-2H3,(H,25,26,27)/t15-/m0/s1
• InChIKey: NCCMMQUPPIJEIL-HNNXBMFYSA-N
• XLogP: 5.34
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.96
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide?

The IUPAC name of N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide (CID 87267492) is N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide.

What is the SMILES notation for N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide?

The canonical SMILES for N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide is CC(C)Nc1cc(-c2ccc3nc(NC(=O)C[C@@H]4CCCO4)sc3c2)cnc1Cl.

What is the InChIKey of N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide?

The InChIKey is NCCMMQUPPIJEIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-12(2)24-17-8-14(11-23-20(17)22)13-5-6-16-18(9-13)29-21(25-16)26-19(27)10-15-4-3-7-28-15/h5-6,8-9,11-12,15,24H,3-4,7,10H2,1-2H3,(H,25,26,27)/t15-/m0/s1.

What are the key properties of N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide?

N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide has a molecular weight of 430.96 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[6-chloro-5-(propan-2-ylamino)-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-[(2S)-oxolan-2-yl]acetamide is sourced from PubChem (CID 87267492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).