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

C20H20ClN5O4S — CID 175489239

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

4-(2-chloro-4-pyridinyl)-5-methoxy-6-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 175489239) has the molecular formula C20H20ClN5O4S and a molecular weight of 461.93 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-5-methoxy-6-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-4-pyridinyl)-5-methoxy-6-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
• PubChem CID: 175489239
• Molecular Formula: C20H20ClN5O4S
• Molecular Weight: 461.93 g/mol
• Exact Mass: 461.09
• IUPAC Name: 4-(2-chloro-4-pyridinyl)-5-methoxy-6-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
• SMILES: COc1c(C)ncc(C(=O)Nc2nnc(OC[C@@H]3CCOC3)s2)c1-c1ccnc(Cl)c1
• InChI: InChI=1S/C20H20ClN5O4S/c1-11-17(28-2)16(13-3-5-22-15(21)7-13)14(8-23-11)18(27)24-19-25-26-20(31-19)30-10-12-4-6-29-9-12/h3,5,7-8,12H,4,6,9-10H2,1-2H3,(H,24,25,27)/t12-/m1/s1
• InChIKey: JTZBQPVBVUDCIG-GFCCVEGCSA-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-4-pyridinyl)-5-methoxy-6-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-4-pyridinyl)-5-methoxy-6-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 175489239) is 4-(2-chloro-4-pyridinyl)-5-methoxy-6-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 4-(2-chloro-4-pyridinyl)-5-methoxy-6-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is COc1c(C)ncc(C(=O)Nc2nnc(OC[C@@H]3CCOC3)s2)c1-c1ccnc(Cl)c1.

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

The InChIKey is JTZBQPVBVUDCIG-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20ClN5O4S/c1-11-17(28-2)16(13-3-5-22-15(21)7-13)14(8-23-11)18(27)24-19-25-26-20(31-19)30-10-12-4-6-29-9-12/h3,5,7-8,12H,4,6,9-10H2,1-2H3,(H,24,25,27)/t12-/m1/s1.

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

4-(2-chloro-4-pyridinyl)-5-methoxy-6-methyl-N-[5-[[(3R)-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-4-pyridinyl)-5-methoxy-6-methyl-N-[5-[[(3R)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 175489239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).