4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-oxane-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide

C24H24ClN5O4S — CID 176832513

About 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-oxane-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-oxane-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide (PubChem CID 176832513) has the molecular formula C24H24ClN5O4S and a molecular weight of 514.01 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-oxane-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-oxane-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide
• PubChem CID: 176832513
• Molecular Formula: C24H24ClN5O4S
• Molecular Weight: 514.01 g/mol
• Exact Mass: 513.12
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-oxane-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2c(s1)CN(C(=O)[C@@H]1CCCOC1)C2
• InChI: InChI=1S/C24H24ClN5O4S/c1-13-6-15(16-7-21(25)27-9-19(16)33-2)17(8-26-13)22(31)29-24-28-18-10-30(11-20(18)35-24)23(32)14-4-3-5-34-12-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,28,29,31)/t14-/m1/s1
• InChIKey: HCTTTXBUPOSKNK-CQSZACIVSA-N
• XLogP: 4.09
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.01
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-oxane-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-oxane-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide (CID 176832513) is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-oxane-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-oxane-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-oxane-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2c(s1)CN(C(=O)[C@@H]1CCCOC1)C2.

What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-oxane-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide?

The InChIKey is HCTTTXBUPOSKNK-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24ClN5O4S/c1-13-6-15(16-7-21(25)27-9-19(16)33-2)17(8-26-13)22(31)29-24-28-18-10-30(11-20(18)35-24)23(32)14-4-3-5-34-12-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,28,29,31)/t14-/m1/s1.

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-oxane-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide?

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-oxane-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 514.01 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(3R)-oxane-3-carbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 176832513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).