4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

C20H20ClN5O4S — CID 163391355

About 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 163391355) has the molecular formula C20H20ClN5O4S and a molecular weight of 461.93 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
• PubChem CID: 163391355
• Molecular Formula: C20H20ClN5O4S
• Molecular Weight: 461.93 g/mol
• Exact Mass: 461.09
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC[C@H]2CCOC2)s1
• InChI: InChI=1S/C20H20ClN5O4S/c1-11-5-13(14-6-17(21)23-8-16(14)28-2)15(7-22-11)18(27)24-19-25-26-20(31-19)30-10-12-3-4-29-9-12/h5-8,12H,3-4,9-10H2,1-2H3,(H,24,25,27)/t12-/m0/s1
• InChIKey: SHLRQTHVYGCIEA-LBPRGKRZSA-N
• XLogP: 3.63
• TPSA: 108.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.93
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 163391355) is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC[C@H]2CCOC2)s1.

What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?

The InChIKey is SHLRQTHVYGCIEA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20ClN5O4S/c1-11-5-13(14-6-17(21)23-8-16(14)28-2)15(7-22-11)18(27)24-19-25-26-20(31-19)30-10-12-3-4-29-9-12/h5-8,12H,3-4,9-10H2,1-2H3,(H,24,25,27)/t12-/m0/s1.

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 461.93 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 163391355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).