4-(2-chloro-4-pyridinyl)-N-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-methylpyridine-3-carboxamide

C23H21ClN6O4S — CID 175489306

About 4-(2-chloro-4-pyridinyl)-N-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-methylpyridine-3-carboxamide

4-(2-chloro-4-pyridinyl)-N-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-methylpyridine-3-carboxamide (PubChem CID 175489306) has the molecular formula C23H21ClN6O4S and a molecular weight of 512.98 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-N-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-4-pyridinyl)-N-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-methylpyridine-3-carboxamide
• PubChem CID: 175489306
• Molecular Formula: C23H21ClN6O4S
• Molecular Weight: 512.98 g/mol
• Exact Mass: 512.10
• IUPAC Name: 4-(2-chloro-4-pyridinyl)-N-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-methylpyridine-3-carboxamide
• SMILES: COc1c(C)ncc(C(=O)Nc2nnc(OCc3ccc(C(C)O)cn3)s2)c1-c1ccnc(Cl)c1
• InChI: InChI=1S/C23H21ClN6O4S/c1-12-20(33-3)19(14-6-7-25-18(24)8-14)17(10-26-12)21(32)28-22-29-30-23(35-22)34-11-16-5-4-15(9-27-16)13(2)31/h4-10,13,31H,11H2,1-3H3,(H,28,29,32)
• InChIKey: SNBHAHPUGLXYIT-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 132.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.98
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-N-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-methylpyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-4-pyridinyl)-N-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-methylpyridine-3-carboxamide (CID 175489306) is 4-(2-chloro-4-pyridinyl)-N-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-methylpyridine-3-carboxamide.

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

The canonical SMILES for 4-(2-chloro-4-pyridinyl)-N-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-methylpyridine-3-carboxamide is COc1c(C)ncc(C(=O)Nc2nnc(OCc3ccc(C(C)O)cn3)s2)c1-c1ccnc(Cl)c1.

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

The InChIKey is SNBHAHPUGLXYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4S/c1-12-20(33-3)19(14-6-7-25-18(24)8-14)17(10-26-12)21(32)28-22-29-30-23(35-22)34-11-16-5-4-15(9-27-16)13(2)31/h4-10,13,31H,11H2,1-3H3,(H,28,29,32).

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

4-(2-chloro-4-pyridinyl)-N-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-methylpyridine-3-carboxamide has a molecular weight of 512.98 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-pyridinyl)-N-[5-[[5-(1-hydroxyethyl)-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 175489306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).