N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-[(2S)-1-prop-1-en-2-ylpyrrolidin-2-yl]acetamide

C21H26ClN5O2S — CID 88564962

About N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-[(2S)-1-prop-1-en-2-ylpyrrolidin-2-yl]acetamide

N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-[(2S)-1-prop-1-en-2-ylpyrrolidin-2-yl]acetamide (PubChem CID 88564962) has the molecular formula C21H26ClN5O2S and a molecular weight of 447.99 g/mol. Its IUPAC name is N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-[(2S)-1-prop-1-en-2-ylpyrrolidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-[(2S)-1-prop-1-en-2-ylpyrrolidin-2-yl]acetamide
• PubChem CID: 88564962
• Molecular Formula: C21H26ClN5O2S
• Molecular Weight: 447.99 g/mol
• Exact Mass: 447.15
• IUPAC Name: N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-[(2S)-1-prop-1-en-2-ylpyrrolidin-2-yl]acetamide
• SMILES: C=C(C)N1CCC[C@H]1CC(=O)Nc1nc2c(s1)CN(c1cnc(Cl)c(OC)c1)CC2
• InChI: InChI=1S/C21H26ClN5O2S/c1-13(2)27-7-4-5-14(27)10-19(28)25-21-24-16-6-8-26(12-18(16)30-21)15-9-17(29-3)20(22)23-11-15/h9,11,14H,1,4-8,10,12H2,2-3H3,(H,24,25,28)/t14-/m0/s1
• InChIKey: CQDHFFLZXGMHQS-AWEZNQCLSA-N
• XLogP: 4.09
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.99
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-[(2S)-1-prop-1-en-2-ylpyrrolidin-2-yl]acetamide?

The IUPAC name of N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-[(2S)-1-prop-1-en-2-ylpyrrolidin-2-yl]acetamide (CID 88564962) is N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-[(2S)-1-prop-1-en-2-ylpyrrolidin-2-yl]acetamide.

What is the SMILES notation for N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-[(2S)-1-prop-1-en-2-ylpyrrolidin-2-yl]acetamide?

The canonical SMILES for N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-[(2S)-1-prop-1-en-2-ylpyrrolidin-2-yl]acetamide is C=C(C)N1CCC[C@H]1CC(=O)Nc1nc2c(s1)CN(c1cnc(Cl)c(OC)c1)CC2.

What is the InChIKey of N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-[(2S)-1-prop-1-en-2-ylpyrrolidin-2-yl]acetamide?

The InChIKey is CQDHFFLZXGMHQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26ClN5O2S/c1-13(2)27-7-4-5-14(27)10-19(28)25-21-24-16-6-8-26(12-18(16)30-21)15-9-17(29-3)20(22)23-11-15/h9,11,14H,1,4-8,10,12H2,2-3H3,(H,24,25,28)/t14-/m0/s1.

What are the key properties of N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-[(2S)-1-prop-1-en-2-ylpyrrolidin-2-yl]acetamide?

N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-[(2S)-1-prop-1-en-2-ylpyrrolidin-2-yl]acetamide has a molecular weight of 447.99 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(6-chloro-5-methoxy-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-[(2S)-1-prop-1-en-2-ylpyrrolidin-2-yl]acetamide is sourced from PubChem (CID 88564962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).